GENERAL INFO

Title: 000260184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159701
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: -1166.85107944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1561 -3.5144 -0.6928 4.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2710 -119.1077 -108.1271 -11.1443 -1.6835 -2.2431

JOB |

Energies

Energy Value Units
SCF Done: -1166.85099404 Eh
Zero-point correction 0.220392 Eh
Thermal correction to Energy 0.236345 Eh
Thermal correction to Enthalpy 0.237289 Eh
Thermal correction to Gibbs Free Energy 0.173943 Eh
Sum of electronic and zero-point Energies -1166.630602 Eh
Sum of electronic and thermal Energies -1166.614649 Eh
Sum of electronic and thermal Enthalpies -1166.613705 Eh
Sum of electronic and thermal Free Energies -1166.677051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1714 -3.5732 0.0126 4.1812

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3877 -117.9391 -107.6927 -11.8094 -0.0074 -0.0454

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