GENERAL INFO

Title: 000061213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 1 F 3 N 1 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: -1232.32761405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3402 -3.5941 -0.0037 3.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9262 -81.3144 -85.6537 -3.9038 0.0055 0.0051

JOB |

Energies

Energy Value Units
SCF Done: -1232.32762050 Eh
Zero-point correction 0.093518 Eh
Thermal correction to Energy 0.105605 Eh
Thermal correction to Enthalpy 0.106549 Eh
Thermal correction to Gibbs Free Energy 0.053772 Eh
Sum of electronic and zero-point Energies -1232.234103 Eh
Sum of electronic and thermal Energies -1232.222016 Eh
Sum of electronic and thermal Enthalpies -1232.221072 Eh
Sum of electronic and thermal Free Energies -1232.273848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7365 3.5342 -0.0006 3.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8989 -81.3901 -85.6538 -2.1563 0.0002 0.0000

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