GENERAL INFO

Title: 9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315399
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C41H49AuN2O2PS
Calculation type: Single point Minimum
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: -2726.95875298 Eh
Zero-point correction 0.811521 Eh
Thermal correction to Energy 0.860092 Eh
Thermal correction to Enthalpy 0.861036 Eh
Thermal correction to Gibbs Free Energy 0.723533 Eh
Sum of electronic and zero-point Energies -2726.147232 Eh
Sum of electronic and thermal Energies -2726.098661 Eh
Sum of electronic and thermal Enthalpies -2726.097717 Eh
Sum of electronic and thermal Free Energies -2726.235220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6078 -7.8122 -1.1812 8.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.4912 -266.2676 -290.6238 30.2928 4.0754 -10.0003

JOB |

Energies

Energy Value Units
SCF Done: -2726.95875298 Eh

Energy Value Units
HF -2726.958753 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2726.95875298 Eh

Energy Value Units
HF -2726.958753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6078 -7.8122 -1.1812 8.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.4912 -266.2676 -290.6238 30.2928 4.0754 -10.0003

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