GENERAL INFO

Title: 000083186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 1 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1032.57621043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1117 -0.0749 -1.1050 3.3029

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0108 -88.5089 -91.2010 -2.0331 -0.5000 4.0274

JOB |

Energies

Energy Value Units
SCF Done: -1032.57619659 Eh
Zero-point correction 0.201255 Eh
Thermal correction to Energy 0.214288 Eh
Thermal correction to Enthalpy 0.215232 Eh
Thermal correction to Gibbs Free Energy 0.159058 Eh
Sum of electronic and zero-point Energies -1032.374942 Eh
Sum of electronic and thermal Energies -1032.361908 Eh
Sum of electronic and thermal Enthalpies -1032.360964 Eh
Sum of electronic and thermal Free Energies -1032.417138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1107 0.8261 -0.7427 3.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0886 -85.4910 -93.9612 -0.8561 -0.4871 0.6177

Report data Creative Commons License
This HTML file Creative Commons License