GENERAL INFO

Title: 000164578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -832.181181272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7285 -2.6556 0.0215 4.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8720 -78.0393 -81.1623 6.8138 -0.1449 0.0729

JOB |

Energies

Energy Value Units
SCF Done: -832.181181616 Eh
Zero-point correction 0.119547 Eh
Thermal correction to Energy 0.130577 Eh
Thermal correction to Enthalpy 0.131521 Eh
Thermal correction to Gibbs Free Energy 0.082369 Eh
Sum of electronic and zero-point Energies -832.061635 Eh
Sum of electronic and thermal Energies -832.050605 Eh
Sum of electronic and thermal Enthalpies -832.049661 Eh
Sum of electronic and thermal Free Energies -832.098812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7521 -2.6221 0.0040 4.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2718 -78.1021 -81.1561 -7.0367 0.0183 0.0003

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