GENERAL INFO

Title: /gaussian_without_au A_BiPh_trans
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/158
Program: Gaussian 16 ES64L-G16RevC.01
Author: Bro-Jørgensen, William
Formula: C40H36N2S2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2449.70917424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 1.6092 1.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.3213 -230.2921 -247.1961 -1.5123 -0.0008 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2449.70917424 Eh
Zero-point correction 0.656008 Eh
Thermal correction to Energy 0.696667 Eh
Thermal correction to Enthalpy 0.697611 Eh
Thermal correction to Gibbs Free Energy 0.572469 Eh
Sum of electronic and zero-point Energies -2449.053166 Eh
Sum of electronic and thermal Energies -2449.012507 Eh
Sum of electronic and thermal Enthalpies -2449.011563 Eh
Sum of electronic and thermal Free Energies -2449.136705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 1.6092 1.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.3214 -230.2923 -247.1961 -1.5123 -0.0008 0.0003

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