GENERAL INFO

Title: /gaussian_without_au A_Stilb_cis
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/155
Program: Gaussian 16 ES64L-G16RevA.03
Author: Bro-Jørgensen, William
Formula: C45H42N2S2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2643.63313640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0495 -1.2676 -3.2775 3.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.9231 -281.6709 -261.5745 20.1443 -8.3432 11.1389

JOB |

Energies

Energy Value Units
SCF Done: -2643.63313640 Eh
Zero-point correction 0.754610 Eh
Thermal correction to Energy 0.800117 Eh
Thermal correction to Enthalpy 0.801061 Eh
Thermal correction to Gibbs Free Energy 0.663339 Eh
Sum of electronic and zero-point Energies -2642.878526 Eh
Sum of electronic and thermal Energies -2642.833020 Eh
Sum of electronic and thermal Enthalpies -2642.832076 Eh
Sum of electronic and thermal Free Energies -2642.969797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0495 -1.2676 -3.2776 3.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.9230 -281.6710 -261.5747 20.1442 -8.3433 11.1389

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