GENERAL INFO

Title: /gaussian_without_au A_BiPh_cis
Browse item: https://os170.hpc.ku.dk:443/browse/handle/100/159
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: -2449.71654999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.6842 -0.0002 1.6843

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.2414 -232.4247 -271.9642 0.0015 7.1407 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -2449.71654999 Eh
Zero-point correction 0.656467 Eh
Thermal correction to Energy 0.696710 Eh
Thermal correction to Enthalpy 0.697654 Eh
Thermal correction to Gibbs Free Energy 0.577598 Eh
Sum of electronic and zero-point Energies -2449.060083 Eh
Sum of electronic and thermal Energies -2449.019840 Eh
Sum of electronic and thermal Enthalpies -2449.018896 Eh
Sum of electronic and thermal Free Energies -2449.138952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.6842 -0.0002 1.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.2415 -232.4247 -271.9642 0.0015 7.1406 -0.0005

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