GENERAL INFO

Title: 000030814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -918.407227419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5587 3.7848 0.0911 5.1959

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3739 -68.6834 -82.3877 2.1387 -0.0336 0.3147

JOB |

Energies

Energy Value Units
SCF Done: -918.407243114 Eh
Zero-point correction 0.181770 Eh
Thermal correction to Energy 0.193911 Eh
Thermal correction to Enthalpy 0.194855 Eh
Thermal correction to Gibbs Free Energy 0.143292 Eh
Sum of electronic and zero-point Energies -918.225473 Eh
Sum of electronic and thermal Energies -918.213332 Eh
Sum of electronic and thermal Enthalpies -918.212388 Eh
Sum of electronic and thermal Free Energies -918.263951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8619 3.4757 -0.0063 5.1957

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4718 -67.8097 -82.3958 0.1643 0.0153 -0.0081

Report data Creative Commons License
This HTML file Creative Commons License