GENERAL INFO

Title: /vacuum/complexes cchconh35
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 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: -504.963859451 Eh
Zero-point correction 0.220634 Eh
Thermal correction to Energy 0.235822 Eh
Thermal correction to Enthalpy 0.236766 Eh
Thermal correction to Gibbs Free Energy 0.178949 Eh
Sum of electronic and zero-point Energies -504.743226 Eh
Sum of electronic and thermal Energies -504.728038 Eh
Sum of electronic and thermal Enthalpies -504.727094 Eh
Sum of electronic and thermal Free Energies -504.784910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4411 0.0783 0.0121 5.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1376 -25.1983 -25.1621 0.2007 0.0282 -0.0215

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