GENERAL INFO

Title: /vacuum/complexes h2oconh35
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 17 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: 3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -504.134199019 Eh
Zero-point correction 0.227687 Eh
Thermal correction to Energy 0.242092 Eh
Thermal correction to Enthalpy 0.243036 Eh
Thermal correction to Gibbs Free Energy 0.188776 Eh
Sum of electronic and zero-point Energies -503.906512 Eh
Sum of electronic and thermal Energies -503.892107 Eh
Sum of electronic and thermal Enthalpies -503.891163 Eh
Sum of electronic and thermal Free Energies -503.945423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1769 0.5511 0.2312 0.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.7816 -10.4984 -11.3337 0.6283 -0.5227 1.3901

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