GENERAL INFO

Title: 000085058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 F 6 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: -1133.19679585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7314 0.6970 -5.2819 6.5045

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8780 -96.8091 -99.6607 2.0948 -10.0601 1.0914

JOB |

Energies

Energy Value Units
SCF Done: -1133.19681496 Eh
Zero-point correction 0.156501 Eh
Thermal correction to Energy 0.174520 Eh
Thermal correction to Enthalpy 0.175464 Eh
Thermal correction to Gibbs Free Energy 0.110522 Eh
Sum of electronic and zero-point Energies -1133.040313 Eh
Sum of electronic and thermal Energies -1133.022295 Eh
Sum of electronic and thermal Enthalpies -1133.021351 Eh
Sum of electronic and thermal Free Energies -1133.086293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9794 -0.4262 5.1269 6.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0591 -97.1446 -100.7482 -2.2080 10.2037 1.9592

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