GENERAL INFO

Title: 4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315393
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kiriakidi, Sofia
Formula: C33H42AuNO2PS
Calculation type: Single point Structure
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies


Energy Value Units
HF -2363.1607621 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2363.16076211 Eh
Zero-point correction 0.673322 Eh
Thermal correction to Energy 0.715265 Eh
Thermal correction to Enthalpy 0.716210 Eh
Thermal correction to Gibbs Free Energy 0.593859 Eh
Sum of electronic and zero-point Energies -2362.487440 Eh
Sum of electronic and thermal Energies -2362.445497 Eh
Sum of electronic and thermal Enthalpies -2362.444553 Eh
Sum of electronic and thermal Free Energies -2362.566903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1570 4.0727 -3.9881 6.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2314 -210.7460 -247.6920 14.5105 -5.5405 -0.1249

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