GENERAL INFO

Title: 000218316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15Cl2FN2O
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: -1669.86489293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5482 4.1326 0.5481 4.2047

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5625 -120.8799 -136.7124 7.8768 -3.2807 -7.7332

JOB |

Energies

Energy Value Units
SCF Done: -1669.86488187 Eh
Zero-point correction 0.254798 Eh
Thermal correction to Energy 0.273782 Eh
Thermal correction to Enthalpy 0.274727 Eh
Thermal correction to Gibbs Free Energy 0.202084 Eh
Sum of electronic and zero-point Energies -1669.610084 Eh
Sum of electronic and thermal Energies -1669.591099 Eh
Sum of electronic and thermal Enthalpies -1669.590155 Eh
Sum of electronic and thermal Free Energies -1669.662798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1873 2.8430 2.8602 4.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4227 -137.4319 -117.6753 -1.5693 -4.5856 8.3725

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