GENERAL INFO

Title: 000238402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7F5O
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: -806.433597725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8570 -0.3740 -2.0786 3.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0663 -69.3615 -74.0372 0.7324 -3.3018 0.4818

JOB |

Energies

Energy Value Units
SCF Done: -806.433612790 Eh
Zero-point correction 0.125115 Eh
Thermal correction to Energy 0.138283 Eh
Thermal correction to Enthalpy 0.139227 Eh
Thermal correction to Gibbs Free Energy 0.084262 Eh
Sum of electronic and zero-point Energies -806.308498 Eh
Sum of electronic and thermal Energies -806.295330 Eh
Sum of electronic and thermal Enthalpies -806.294386 Eh
Sum of electronic and thermal Free Energies -806.349351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9051 -0.2476 -2.0301 3.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7121 -69.4781 -74.1935 0.9231 -3.0037 0.8501

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