GENERAL INFO

Title: /vacuum/complexes piridinaauph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 8 Au 1 N 1 P 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -727.069273105 Eh
Zero-point correction 0.119667 Eh
Thermal correction to Energy 0.129017 Eh
Thermal correction to Enthalpy 0.129961 Eh
Thermal correction to Gibbs Free Energy 0.081664 Eh
Sum of electronic and zero-point Energies -726.949606 Eh
Sum of electronic and thermal Energies -726.940256 Eh
Sum of electronic and thermal Enthalpies -726.939312 Eh
Sum of electronic and thermal Free Energies -726.987609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.1346 0.0000 0.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2039 -11.9645 -71.7194 -0.0040 0.0000 0.0000

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