GENERAL INFO

Title: /vacuum/complexes pcl3cuch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Cl 3 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: -1959.27450684 Eh
Zero-point correction 0.040866 Eh
Thermal correction to Energy 0.050996 Eh
Thermal correction to Enthalpy 0.051941 Eh
Thermal correction to Gibbs Free Energy 0.000995 Eh
Sum of electronic and zero-point Energies -1959.233641 Eh
Sum of electronic and thermal Energies -1959.223510 Eh
Sum of electronic and thermal Enthalpies -1959.222566 Eh
Sum of electronic and thermal Free Energies -1959.273512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5774 -0.0001 -0.0003 2.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9677 -71.2087 -71.2093 -0.0001 -0.0007 -0.0004

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