GENERAL INFO

Title: /vacuum/complexes iconh35
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 15 Co 1 I 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -439.672156265 Eh
Zero-point correction 0.203001 Eh
Thermal correction to Energy 0.217057 Eh
Thermal correction to Enthalpy 0.218001 Eh
Thermal correction to Gibbs Free Energy 0.162599 Eh
Sum of electronic and zero-point Energies -439.469156 Eh
Sum of electronic and thermal Energies -439.455099 Eh
Sum of electronic and thermal Enthalpies -439.454155 Eh
Sum of electronic and thermal Free Energies -439.509557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2903 0.0420 0.0088 14.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7898 -33.4819 -33.5583 0.1634 0.0138 -0.0033

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