GENERAL INFO

Title: 000022493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: -1071.86737951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1272 3.4906 0.1139 4.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5378 -89.2436 -104.5108 -5.5170 -0.0555 0.7899

JOB |

Energies

Energy Value Units
SCF Done: -1071.86741905 Eh
Zero-point correction 0.231332 Eh
Thermal correction to Energy 0.244831 Eh
Thermal correction to Enthalpy 0.245775 Eh
Thermal correction to Gibbs Free Energy 0.191329 Eh
Sum of electronic and zero-point Energies -1071.636087 Eh
Sum of electronic and thermal Energies -1071.622588 Eh
Sum of electronic and thermal Enthalpies -1071.621644 Eh
Sum of electronic and thermal Free Energies -1071.676090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9916 3.6080 0.0849 4.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1926 -89.5415 -104.5256 -5.7871 0.0037 0.6288

Report data Creative Commons License
This HTML file Creative Commons License