GENERAL INFO

Title: 000269206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClNO2
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: -1166.86020437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4710 -1.6372 0.0971 1.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1173 -110.4435 -104.9776 0.2124 -0.1837 -2.5969

JOB |

Energies

Energy Value Units
SCF Done: -1166.86019430 Eh
Zero-point correction 0.218851 Eh
Thermal correction to Energy 0.235081 Eh
Thermal correction to Enthalpy 0.236026 Eh
Thermal correction to Gibbs Free Energy 0.172606 Eh
Sum of electronic and zero-point Energies -1166.641343 Eh
Sum of electronic and thermal Energies -1166.625113 Eh
Sum of electronic and thermal Enthalpies -1166.624169 Eh
Sum of electronic and thermal Free Energies -1166.687588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4932 -1.5686 0.4564 1.7065

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0803 -110.5060 -104.1055 0.2465 -0.6404 -1.2440

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