GENERAL INFO

Title: 000297776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13ClN2O2
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: -1184.09398419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3373 4.3770 -0.4935 5.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4113 -107.9211 -108.7200 -2.6333 3.4918 -1.0049

JOB |

Energies

Energy Value Units
SCF Done: -1184.09399636 Eh
Zero-point correction 0.229432 Eh
Thermal correction to Energy 0.245992 Eh
Thermal correction to Enthalpy 0.246937 Eh
Thermal correction to Gibbs Free Energy 0.181731 Eh
Sum of electronic and zero-point Energies -1183.864565 Eh
Sum of electronic and thermal Energies -1183.848004 Eh
Sum of electronic and thermal Enthalpies -1183.847060 Eh
Sum of electronic and thermal Free Energies -1183.912265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0058 2.4907 -2.8802 5.5268

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7611 -110.0609 -106.9491 2.6030 3.1002 -0.3623

Report data Creative Commons License
This HTML file Creative Commons License