GENERAL INFO

Title: /vacuum/complexes pcl3conh35
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 15 Cl 3 Co 1 N 5 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: 3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2149.71343544 Eh
Zero-point correction 0.209849 Eh
Thermal correction to Energy 0.227995 Eh
Thermal correction to Enthalpy 0.228939 Eh
Thermal correction to Gibbs Free Energy 0.164173 Eh
Sum of electronic and zero-point Energies -2149.503587 Eh
Sum of electronic and thermal Energies -2149.485441 Eh
Sum of electronic and thermal Enthalpies -2149.484497 Eh
Sum of electronic and thermal Free Energies -2149.549263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.5994 0.0709 0.0014 14.5996

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.7990 -49.5029 -50.1351 0.2626 -0.0655 -0.0533

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