GENERAL INFO

Title: 000263633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7F3O2
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: -682.034891882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1980 0.3600 -1.7091 4.5468

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4223 -61.3454 -66.3365 -0.5994 -1.4782 -2.6547

JOB |

Energies

Energy Value Units
SCF Done: -682.034948042 Eh
Zero-point correction 0.125098 Eh
Thermal correction to Energy 0.135278 Eh
Thermal correction to Enthalpy 0.136222 Eh
Thermal correction to Gibbs Free Energy 0.088323 Eh
Sum of electronic and zero-point Energies -681.909850 Eh
Sum of electronic and thermal Energies -681.899670 Eh
Sum of electronic and thermal Enthalpies -681.898726 Eh
Sum of electronic and thermal Free Energies -681.946625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2880 1.5135 0.0069 4.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8005 -65.5185 -61.9851 1.5185 -0.5938 3.1805

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