GENERAL INFO

Title: /vacuum/complexes heconh35
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 15 Co 1 He 1 N 5
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: -430.541951007 Eh
Zero-point correction 0.202862 Eh
Thermal correction to Energy 0.216681 Eh
Thermal correction to Enthalpy 0.217625 Eh
Thermal correction to Gibbs Free Energy 0.163658 Eh
Sum of electronic and zero-point Energies -430.339089 Eh
Sum of electronic and thermal Energies -430.325270 Eh
Sum of electronic and thermal Enthalpies -430.324326 Eh
Sum of electronic and thermal Free Energies -430.378293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0433 0.0417 1.4499 1.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.1230 -4.3455 -18.2181 -0.0296 0.0847 -0.1007

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