GENERAL INFO

Title: 6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315410
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C41H49AuN2O2PS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -2726.95942778 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2726.95942778 Eh
Zero-point correction 0.811628 Eh
Thermal correction to Energy 0.860416 Eh
Thermal correction to Enthalpy 0.861360 Eh
Thermal correction to Gibbs Free Energy 0.722692 Eh
Sum of electronic and zero-point Energies -2726.147800 Eh
Sum of electronic and thermal Energies -2726.099012 Eh
Sum of electronic and thermal Enthalpies -2726.098067 Eh
Sum of electronic and thermal Free Energies -2726.236736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8540 6.7581 6.2940 9.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.1782 -259.4161 -272.5834 -7.4756 -31.1028 22.8311

JOB |

Energies

Energy Value Units
SCF Done: -2726.95942778 Eh

Energy Value Units
HF -2726.9594278 Eh

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