GENERAL INFO

Title: /vacuum/complexes ch3-auph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 6 Au 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -518.867541659 Eh
Zero-point correction 0.063085 Eh
Thermal correction to Energy 0.069734 Eh
Thermal correction to Enthalpy 0.070678 Eh
Thermal correction to Gibbs Free Energy 0.030694 Eh
Sum of electronic and zero-point Energies -518.804456 Eh
Sum of electronic and thermal Energies -518.797808 Eh
Sum of electronic and thermal Enthalpies -518.796864 Eh
Sum of electronic and thermal Free Energies -518.836847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6579 -0.0002 -0.0003 4.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1762 -46.0319 -46.0327 -0.0002 -0.0004 -0.0001

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