GENERAL INFO

Title: 3_catalyst
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315397
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C41H49AuN2O2PS
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
SCF Done: -2726.98796115 Eh
Zero-point correction 0.809363 Eh
Thermal correction to Energy 0.858816 Eh
Thermal correction to Enthalpy 0.859760 Eh
Thermal correction to Gibbs Free Energy 0.717767 Eh
Sum of electronic and zero-point Energies -2726.178598 Eh
Sum of electronic and thermal Energies -2726.129146 Eh
Sum of electronic and thermal Enthalpies -2726.128201 Eh
Sum of electronic and thermal Free Energies -2726.270194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0496 -0.6468 0.7488 2.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.9498 -279.0342 -279.6660 -10.5440 -7.6184 -6.3061

JOB |

Energies

Energy Value Units
SCF Done: -2726.98796115 Eh

Energy Value Units
HF -2726.9879612 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2726.98796115 Eh

Energy Value Units
HF -2726.9879612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0496 -0.6468 0.7488 2.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.9497 -279.0342 -279.6660 -10.5440 -7.6184 -6.3061

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