GENERAL INFO

Title: 000292544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7ClF3NO
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: -1197.70163226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6903 0.5407 1.2906 5.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9853 -81.1226 -91.1551 -0.0885 10.3442 2.9911

JOB |

Energies

Energy Value Units
SCF Done: -1197.70165463 Eh
Zero-point correction 0.140012 Eh
Thermal correction to Energy 0.153603 Eh
Thermal correction to Enthalpy 0.154547 Eh
Thermal correction to Gibbs Free Energy 0.097264 Eh
Sum of electronic and zero-point Energies -1197.561642 Eh
Sum of electronic and thermal Energies -1197.548052 Eh
Sum of electronic and thermal Enthalpies -1197.547108 Eh
Sum of electronic and thermal Free Energies -1197.604391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6540 0.5472 -1.4375 5.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0790 -82.5759 -90.2621 0.0505 -8.4218 6.1056

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