GENERAL INFO

Title: 000267296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClNO2
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: -1129.95138886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0519 -3.5326 0.3047 4.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7467 -108.8907 -94.9053 8.2158 -2.3732 -1.6653

JOB |

Energies

Energy Value Units
SCF Done: -1129.95133973 Eh
Zero-point correction 0.236626 Eh
Thermal correction to Energy 0.252314 Eh
Thermal correction to Enthalpy 0.253258 Eh
Thermal correction to Gibbs Free Energy 0.191629 Eh
Sum of electronic and zero-point Energies -1129.714714 Eh
Sum of electronic and thermal Energies -1129.699026 Eh
Sum of electronic and thermal Enthalpies -1129.698081 Eh
Sum of electronic and thermal Free Energies -1129.759710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2797 -3.3331 -0.1137 4.6774

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1477 -105.6484 -95.3035 9.3913 -1.9480 -3.3265

Report data Creative Commons License
This HTML file Creative Commons License