GENERAL INFO

Title: 000265501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9F3O2
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: -721.297070699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4024 -2.0145 0.0056 3.1352

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1135 -81.4965 -65.2060 -1.0644 0.0187 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -721.297070493 Eh
Zero-point correction 0.152286 Eh
Thermal correction to Energy 0.164824 Eh
Thermal correction to Enthalpy 0.165768 Eh
Thermal correction to Gibbs Free Energy 0.112202 Eh
Sum of electronic and zero-point Energies -721.144785 Eh
Sum of electronic and thermal Energies -721.132246 Eh
Sum of electronic and thermal Enthalpies -721.131302 Eh
Sum of electronic and thermal Free Energies -721.184869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4276 -1.9840 0.0031 3.1352

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0135 -81.2803 -65.2061 -0.9470 -0.0027 0.0128

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