GENERAL INFO

Title: /gaussian_without_au/single_point_energy A_BiPh_cis
Browse item: https://os170.hpc.ku.dk:443/browse/handle/100/163
Program: Gaussian 16 ES64L-G16RevC.01
Author: Bro-Jørgensen, William
Formula: C40H36N2S2
Calculation type: Geometry optimization Minimum
Method(s): RM052X
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: -2452.34984115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 1.6132 -0.0003 1.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4016 -236.0960 -276.9317 0.0015 8.1242 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2452.34984115 Eh
Zero-point correction 0.659795 Eh
Thermal correction to Energy 0.699634 Eh
Thermal correction to Enthalpy 0.700578 Eh
Thermal correction to Gibbs Free Energy 0.580907 Eh
Sum of electronic and zero-point Energies -2451.690046 Eh
Sum of electronic and thermal Energies -2451.650207 Eh
Sum of electronic and thermal Enthalpies -2451.649263 Eh
Sum of electronic and thermal Free Energies -2451.768934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 1.6132 -0.0003 1.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4015 -236.0959 -276.9318 0.0015 8.1241 -0.0003

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