GENERAL INFO

Title: /vacuum/complexes pme3auph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 12 Au 1 P 2
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -939.901984828 Eh
Zero-point correction 0.143445 Eh
Thermal correction to Energy 0.155438 Eh
Thermal correction to Enthalpy 0.156382 Eh
Thermal correction to Gibbs Free Energy 0.101948 Eh
Sum of electronic and zero-point Energies -939.758540 Eh
Sum of electronic and thermal Energies -939.746547 Eh
Sum of electronic and thermal Enthalpies -939.745603 Eh
Sum of electronic and thermal Free Energies -939.800036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0388 -0.0053 -0.0006 0.0391

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.2714 -63.5965 -63.5995 0.0081 -0.0006 -0.0003

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