GENERAL INFO

Title: /vacuum/complexes hconh35
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 16 Co 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: -428.809848825 Eh
Zero-point correction 0.209691 Eh
Thermal correction to Energy 0.222687 Eh
Thermal correction to Enthalpy 0.223631 Eh
Thermal correction to Gibbs Free Energy 0.170585 Eh
Sum of electronic and zero-point Energies -428.600158 Eh
Sum of electronic and thermal Energies -428.587162 Eh
Sum of electronic and thermal Enthalpies -428.586218 Eh
Sum of electronic and thermal Free Energies -428.639264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0079 -0.0031 1.7727 1.7727

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.9515 -14.1656 -28.7993 0.0077 0.0484 0.0219

Report data Creative Commons License
This HTML file Creative Commons License