GENERAL INFO

Title: /vacuum/complexes pme3cuch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 12 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: -698.406915748 Eh
Zero-point correction 0.149666 Eh
Thermal correction to Energy 0.161121 Eh
Thermal correction to Enthalpy 0.162065 Eh
Thermal correction to Gibbs Free Energy 0.111330 Eh
Sum of electronic and zero-point Energies -698.257250 Eh
Sum of electronic and thermal Energies -698.245795 Eh
Sum of electronic and thermal Enthalpies -698.244851 Eh
Sum of electronic and thermal Free Energies -698.295586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6649 -0.0002 -0.0016 6.6649

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1040 -53.5274 -53.5289 0.0006 -0.0043 0.0003

Report data Creative Commons License
This HTML file Creative Commons License