GENERAL INFO

Title: 000143579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 F 3 O 3
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: -870.208437397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7234 -0.8387 0.0831 3.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1595 -86.4323 -85.7126 -10.5589 2.5405 0.5366

JOB |

Energies

Energy Value Units
SCF Done: -870.208447626 Eh
Zero-point correction 0.124611 Eh
Thermal correction to Energy 0.137734 Eh
Thermal correction to Enthalpy 0.138678 Eh
Thermal correction to Gibbs Free Energy 0.083348 Eh
Sum of electronic and zero-point Energies -870.083837 Eh
Sum of electronic and thermal Energies -870.070714 Eh
Sum of electronic and thermal Enthalpies -870.069770 Eh
Sum of electronic and thermal Free Energies -870.125100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7357 0.7880 0.0061 3.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2313 -86.8579 -85.5096 -11.0616 -0.0406 0.0578

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