GENERAL INFO

Title: /vacuum/complexes fenilconh35
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 20 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: -659.888991793 Eh
Zero-point correction 0.292543 Eh
Thermal correction to Energy 0.309901 Eh
Thermal correction to Enthalpy 0.310845 Eh
Thermal correction to Gibbs Free Energy 0.249399 Eh
Sum of electronic and zero-point Energies -659.596449 Eh
Sum of electronic and thermal Energies -659.579091 Eh
Sum of electronic and thermal Enthalpies -659.578147 Eh
Sum of electronic and thermal Free Energies -659.639593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1546 -0.0077 0.0203 10.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.8496 -45.5765 -51.4743 0.0564 0.0353 -0.0034

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