GENERAL INFO

Title: /vacuum/complexes fenilclconh35
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 19 Cl 1 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: -1119.47642289 Eh
Zero-point correction 0.282861 Eh
Thermal correction to Energy 0.301390 Eh
Thermal correction to Enthalpy 0.302334 Eh
Thermal correction to Gibbs Free Energy 0.237960 Eh
Sum of electronic and zero-point Energies -1119.193562 Eh
Sum of electronic and thermal Energies -1119.175033 Eh
Sum of electronic and thermal Enthalpies -1119.174089 Eh
Sum of electronic and thermal Free Energies -1119.238463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.5938 -0.0162 0.0217 17.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.3648 -56.4453 -62.7546 -0.1005 -0.0193 -0.0043

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