GENERAL INFO

Title: /gaussian_without_au C_BiPh
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/156
Program: Gaussian 16 ES64L-G16RevC.01
Author: Bro-Jørgensen, William
Formula: C38H30N2S2
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: -2369.97166131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0002 -2.4896 2.4896

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.2865 -238.7950 -251.1621 26.6022 0.0028 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2369.97166131 Eh
Zero-point correction 0.580927 Eh
Thermal correction to Energy 0.615560 Eh
Thermal correction to Enthalpy 0.616504 Eh
Thermal correction to Gibbs Free Energy 0.511824 Eh
Sum of electronic and zero-point Energies -2369.390734 Eh
Sum of electronic and thermal Energies -2369.356101 Eh
Sum of electronic and thermal Enthalpies -2369.355157 Eh
Sum of electronic and thermal Free Energies -2369.459837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0002 -2.4896 2.4896

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.2867 -238.7951 -251.1622 26.6022 0.0028 -0.0000

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