GENERAL INFO

Title: /vacuum/complexes ph3cuch3_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 6 Cu 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: -580.426429807 Eh
Zero-point correction 0.061868 Eh
Thermal correction to Energy 0.068785 Eh
Thermal correction to Enthalpy 0.069729 Eh
Thermal correction to Gibbs Free Energy 0.029352 Eh
Sum of electronic and zero-point Energies -580.364562 Eh
Sum of electronic and thermal Energies -580.357645 Eh
Sum of electronic and thermal Enthalpies -580.356701 Eh
Sum of electronic and thermal Free Energies -580.397078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3166 0.0239 0.3558 5.3285

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8212 -35.4842 -35.4900 -0.0065 -0.0881 -0.0003

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