GENERAL INFO

Title: /gaussian_without_au A_Stilb_trans
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/154
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: -2643.63316956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2006 -1.6978 0.2736 1.7314

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.6823 -268.1580 -278.3254 -10.0773 19.1667 8.8755

JOB |

Energies

Energy Value Units
SCF Done: -2643.63316956 Eh
Zero-point correction 0.754670 Eh
Thermal correction to Energy 0.800140 Eh
Thermal correction to Enthalpy 0.801084 Eh
Thermal correction to Gibbs Free Energy 0.664103 Eh
Sum of electronic and zero-point Energies -2642.878500 Eh
Sum of electronic and thermal Energies -2642.833029 Eh
Sum of electronic and thermal Enthalpies -2642.832085 Eh
Sum of electronic and thermal Free Energies -2642.969067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2006 -1.6978 0.2736 1.7314

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.6822 -268.1578 -278.3253 -10.0774 19.1666 8.8755

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