GENERAL INFO

Title: /vacuum/complexes oconh35
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -503.737171605 Eh
Zero-point correction 0.200360 Eh
Thermal correction to Energy 0.213499 Eh
Thermal correction to Enthalpy 0.214443 Eh
Thermal correction to Gibbs Free Energy 0.163525 Eh
Sum of electronic and zero-point Energies -503.536812 Eh
Sum of electronic and thermal Energies -503.523673 Eh
Sum of electronic and thermal Enthalpies -503.522729 Eh
Sum of electronic and thermal Free Energies -503.573647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4488 -0.1358 7.0741 7.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7403 -29.6786 -50.3963 -0.0262 1.1979 0.3672

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