GENERAL INFO

Title: /vacuum/complexes piridinaaucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 5 Au 1 N 2
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -476.974873256 Eh
Zero-point correction 0.099121 Eh
Thermal correction to Energy 0.107727 Eh
Thermal correction to Enthalpy 0.108671 Eh
Thermal correction to Gibbs Free Energy 0.063607 Eh
Sum of electronic and zero-point Energies -476.875752 Eh
Sum of electronic and thermal Energies -476.867147 Eh
Sum of electronic and thermal Enthalpies -476.866202 Eh
Sum of electronic and thermal Free Energies -476.911267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -13.2084 13.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5722 -61.1329 -79.6683 0.0000 0.0000 0.0000

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