GENERAL INFO

Title: /vacuum/complexes fconh35
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 15 Co 1 F 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: -528.090289078 Eh
Zero-point correction 0.203744 Eh
Thermal correction to Energy 0.217222 Eh
Thermal correction to Enthalpy 0.218167 Eh
Thermal correction to Gibbs Free Energy 0.165288 Eh
Sum of electronic and zero-point Energies -527.886546 Eh
Sum of electronic and thermal Energies -527.873067 Eh
Sum of electronic and thermal Enthalpies -527.872122 Eh
Sum of electronic and thermal Free Energies -527.925001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1715 -0.1171 6.1044 6.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.0591 -17.1326 -36.0228 -0.0040 0.4454 0.3242

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