GENERAL INFO

Title: /vacuum/complexes coconh35
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 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: 3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -540.998910647 Eh
Zero-point correction 0.210614 Eh
Thermal correction to Energy 0.225221 Eh
Thermal correction to Enthalpy 0.226166 Eh
Thermal correction to Gibbs Free Energy 0.169889 Eh
Sum of electronic and zero-point Energies -540.788297 Eh
Sum of electronic and thermal Energies -540.773689 Eh
Sum of electronic and thermal Enthalpies -540.772745 Eh
Sum of electronic and thermal Free Energies -540.829022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9160 -0.0084 0.0676 4.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.4451 -12.8926 -12.9549 -0.0808 0.3358 0.0004

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