GENERAL INFO

Title: /vacuum/complexes fenilomeconh35
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 22 Co 1 N 5 O 1
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: -774.423151051 Eh
Zero-point correction 0.324891 Eh
Thermal correction to Energy 0.344961 Eh
Thermal correction to Enthalpy 0.345905 Eh
Thermal correction to Gibbs Free Energy 0.278431 Eh
Sum of electronic and zero-point Energies -774.098260 Eh
Sum of electronic and thermal Energies -774.078190 Eh
Sum of electronic and thermal Enthalpies -774.077246 Eh
Sum of electronic and thermal Free Energies -774.144720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5544 -1.7587 0.0243 14.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.0097 -58.0690 -63.2605 -6.3981 0.0248 0.0019

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