GENERAL INFO

Title: 000009923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 F 5 O 1
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: -842.062444233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2258 0.9854 -1.4289 2.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8819 -78.0396 -70.1422 -2.9124 4.4219 -0.1683

JOB |

Energies

Energy Value Units
SCF Done: -842.062411466 Eh
Zero-point correction 0.089052 Eh
Thermal correction to Energy 0.100873 Eh
Thermal correction to Enthalpy 0.101817 Eh
Thermal correction to Gibbs Free Energy 0.051052 Eh
Sum of electronic and zero-point Energies -841.973359 Eh
Sum of electronic and thermal Energies -841.961539 Eh
Sum of electronic and thermal Enthalpies -841.960594 Eh
Sum of electronic and thermal Free Energies -842.011359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3348 -0.5328 -1.5654 2.1251

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1075 -78.7836 -70.1264 -2.2713 -4.4984 -1.8088

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