GENERAL INFO

Title: 000270203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO2
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: -1204.87993410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0665 0.3352 0.6790 5.1228

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8226 -112.7129 -113.8509 4.0084 4.3033 4.0020

JOB |

Energies

Energy Value Units
SCF Done: -1204.87989285 Eh
Zero-point correction 0.224615 Eh
Thermal correction to Energy 0.240843 Eh
Thermal correction to Enthalpy 0.241787 Eh
Thermal correction to Gibbs Free Energy 0.178758 Eh
Sum of electronic and zero-point Energies -1204.655278 Eh
Sum of electronic and thermal Energies -1204.639050 Eh
Sum of electronic and thermal Enthalpies -1204.638106 Eh
Sum of electronic and thermal Free Energies -1204.701135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1128 0.3131 0.0526 5.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9408 -109.9806 -117.2977 -5.7599 -0.6875 0.5400

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