GENERAL INFO

Title: 000214904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClF3N3O
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: -1498.54649969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1028 -4.0606 -0.0117 5.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0674 -134.3430 -132.9899 12.8167 3.1373 3.1709

JOB |

Energies

Energy Value Units
SCF Done: -1498.54639038 Eh
Zero-point correction 0.201847 Eh
Thermal correction to Energy 0.219527 Eh
Thermal correction to Enthalpy 0.220471 Eh
Thermal correction to Gibbs Free Energy 0.153121 Eh
Sum of electronic and zero-point Energies -1498.344543 Eh
Sum of electronic and thermal Energies -1498.326863 Eh
Sum of electronic and thermal Enthalpies -1498.325919 Eh
Sum of electronic and thermal Free Energies -1498.393269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3768 3.8330 -0.1545 5.1106

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0015 -132.6828 -130.6622 13.0132 -8.9901 -3.6942

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