GENERAL INFO

Title: /vacuum/complexes ofenoconh35
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 19 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: -657.753998351 Eh
Zero-point correction 0.273807 Eh
Thermal correction to Energy 0.290524 Eh
Thermal correction to Enthalpy 0.291468 Eh
Thermal correction to Gibbs Free Energy 0.230862 Eh
Sum of electronic and zero-point Energies -657.480191 Eh
Sum of electronic and thermal Energies -657.463474 Eh
Sum of electronic and thermal Enthalpies -657.462530 Eh
Sum of electronic and thermal Free Energies -657.523136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2498 -0.0418 0.7070 8.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.4046 -28.2241 -35.4105 0.0295 1.8843 -0.1257

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