GENERAL INFO

Title: 000260182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159715
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: -1166.85385295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6442 -3.6312 -0.9179 4.0904

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1682 -119.8836 -108.6602 -7.5232 -1.6644 -3.1172

JOB |

Energies

Energy Value Units
SCF Done: -1166.85382020 Eh
Zero-point correction 0.220223 Eh
Thermal correction to Energy 0.235965 Eh
Thermal correction to Enthalpy 0.236909 Eh
Thermal correction to Gibbs Free Energy 0.176491 Eh
Sum of electronic and zero-point Energies -1166.633597 Eh
Sum of electronic and thermal Energies -1166.617856 Eh
Sum of electronic and thermal Enthalpies -1166.616911 Eh
Sum of electronic and thermal Free Energies -1166.677329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6488 -3.7379 -0.2071 4.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9349 -118.8926 -107.8588 8.2207 -0.2787 -0.4762

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