GENERAL INFO

Title: /vacuum/complexes chch2auph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 6 Au 1 P 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: -556.945521139 Eh
Zero-point correction 0.068856 Eh
Thermal correction to Energy 0.076213 Eh
Thermal correction to Enthalpy 0.077157 Eh
Thermal correction to Gibbs Free Energy 0.033930 Eh
Sum of electronic and zero-point Energies -556.876666 Eh
Sum of electronic and thermal Energies -556.869309 Eh
Sum of electronic and thermal Enthalpies -556.868364 Eh
Sum of electronic and thermal Free Energies -556.911591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1614 0.4211 -0.0008 5.1786

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0604 -49.9837 -53.5258 1.1488 -0.0015 0.0017

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