GENERAL INFO

Title: 000186709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 1 N 3 O 2
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: -1238.18058892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1869 0.0000 -0.0002 7.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8360 -118.5146 -112.0335 -0.0006 -0.0017 0.9069

JOB |

Energies

Energy Value Units
SCF Done: -1238.18056534 Eh
Zero-point correction 0.228041 Eh
Thermal correction to Energy 0.243297 Eh
Thermal correction to Enthalpy 0.244241 Eh
Thermal correction to Gibbs Free Energy 0.183559 Eh
Sum of electronic and zero-point Energies -1237.952524 Eh
Sum of electronic and thermal Energies -1237.937269 Eh
Sum of electronic and thermal Enthalpies -1237.936325 Eh
Sum of electronic and thermal Free Energies -1237.997007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1869 -0.0001 0.0003 7.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8783 -118.3728 -112.1754 0.0012 -0.0020 -1.3124

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