GENERAL INFO

Title: /vacuum/complexes clconh35
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 15 Cl 1 Co 1 N 5
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -888.447514869 Eh
Zero-point correction 0.203592 Eh
Thermal correction to Energy 0.217381 Eh
Thermal correction to Enthalpy 0.218325 Eh
Thermal correction to Gibbs Free Energy 0.165015 Eh
Sum of electronic and zero-point Energies -888.243923 Eh
Sum of electronic and thermal Energies -888.230134 Eh
Sum of electronic and thermal Enthalpies -888.229190 Eh
Sum of electronic and thermal Free Energies -888.282500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4630 0.1700 -0.0012 8.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4204 -24.6722 -24.7621 -0.5002 0.0043 -0.0002

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