GENERAL INFO

Title: /vacuum/complexes fenilclnbnh24
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 12 Cl 1 N 4 Nb 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -972.172198228 Eh
Zero-point correction 0.182542 Eh
Thermal correction to Energy 0.198223 Eh
Thermal correction to Enthalpy 0.199167 Eh
Thermal correction to Gibbs Free Energy 0.139193 Eh
Sum of electronic and zero-point Energies -971.989657 Eh
Sum of electronic and thermal Energies -971.973975 Eh
Sum of electronic and thermal Enthalpies -971.973031 Eh
Sum of electronic and thermal Free Energies -972.033005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9771 -0.1014 0.1565 4.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4316 -87.8119 -95.1694 0.5163 -0.4308 -1.9888

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