GENERAL INFO

Title: /vacuum/complexes fenilno2conh35
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 19 Co 1 N 6 O 2
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: -864.379466262 Eh
Zero-point correction 0.294978 Eh
Thermal correction to Energy 0.314882 Eh
Thermal correction to Enthalpy 0.315826 Eh
Thermal correction to Gibbs Free Energy 0.247722 Eh
Sum of electronic and zero-point Energies -864.084488 Eh
Sum of electronic and thermal Energies -864.064584 Eh
Sum of electronic and thermal Enthalpies -864.063640 Eh
Sum of electronic and thermal Free Energies -864.131744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.2086 -0.0141 0.0192 23.2086

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7520 -61.3166 -64.1683 -0.1161 -0.0028 -0.0029

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