GENERAL INFO

Title: /vacuum/complexes ohconh35
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 16 Co 1 N 5 O 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -504.052195354 Eh
Zero-point correction 0.214835 Eh
Thermal correction to Energy 0.229080 Eh
Thermal correction to Enthalpy 0.230025 Eh
Thermal correction to Gibbs Free Energy 0.175941 Eh
Sum of electronic and zero-point Energies -503.837361 Eh
Sum of electronic and thermal Energies -503.823115 Eh
Sum of electronic and thermal Enthalpies -503.822171 Eh
Sum of electronic and thermal Free Energies -503.876254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2356 -2.3038 4.4446 5.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.5352 -20.4415 -31.2030 -0.0811 0.5932 5.9285

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