GENERAL INFO

Title: /vacuum/complexes cnconh35
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 15 Co 1 N 6
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: -521.048977196 Eh
Zero-point correction 0.210397 Eh
Thermal correction to Energy 0.225208 Eh
Thermal correction to Enthalpy 0.226152 Eh
Thermal correction to Gibbs Free Energy 0.169380 Eh
Sum of electronic and zero-point Energies -520.838580 Eh
Sum of electronic and thermal Energies -520.823769 Eh
Sum of electronic and thermal Enthalpies -520.822825 Eh
Sum of electronic and thermal Free Energies -520.879597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2906 0.1282 0.0559 9.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1446 -21.8177 -21.8734 0.4856 0.2250 -0.0075

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