GENERAL INFO

Title: /vacuum/complexes piridinaaucl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 5 Cl 3 Au 1 N 1
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1764.74076816 Eh
Zero-point correction 0.095196 Eh
Thermal correction to Energy 0.106545 Eh
Thermal correction to Enthalpy 0.107490 Eh
Thermal correction to Gibbs Free Energy 0.054780 Eh
Sum of electronic and zero-point Energies -1764.645572 Eh
Sum of electronic and thermal Energies -1764.634223 Eh
Sum of electronic and thermal Enthalpies -1764.633279 Eh
Sum of electronic and thermal Free Energies -1764.685988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2849 0.0009 0.0003 10.2849

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5368 -105.6548 -95.4792 0.0010 -0.0033 -7.6088

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