GENERAL INFO

Title: 000287249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7F3O2
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: -796.263889404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6669 -1.5874 2.3580 3.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1579 -78.6565 -76.8482 -4.8662 5.3077 -1.0121

JOB |

Energies

Energy Value Units
SCF Done: -796.263875543 Eh
Zero-point correction 0.143531 Eh
Thermal correction to Energy 0.156065 Eh
Thermal correction to Enthalpy 0.157010 Eh
Thermal correction to Gibbs Free Energy 0.102917 Eh
Sum of electronic and zero-point Energies -796.120344 Eh
Sum of electronic and thermal Energies -796.107810 Eh
Sum of electronic and thermal Enthalpies -796.106866 Eh
Sum of electronic and thermal Free Energies -796.160959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5188 2.2498 -1.9460 3.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8731 -78.6936 -77.4594 5.6720 -3.6250 -1.0699

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