GENERAL INFO

Title: 000067829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 F 8 O 2
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: -1256.34053959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0716 0.3708 1.6393 4.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4039 -107.1905 -102.8648 -0.9782 -5.0321 4.3055

JOB |

Energies

Energy Value Units
SCF Done: -1256.34049650 Eh
Zero-point correction 0.137980 Eh
Thermal correction to Energy 0.155682 Eh
Thermal correction to Enthalpy 0.156626 Eh
Thermal correction to Gibbs Free Energy 0.090606 Eh
Sum of electronic and zero-point Energies -1256.202516 Eh
Sum of electronic and thermal Energies -1256.184815 Eh
Sum of electronic and thermal Enthalpies -1256.183870 Eh
Sum of electronic and thermal Free Energies -1256.249891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0083 -0.5315 -1.7483 4.4052

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8118 -106.9891 -102.7656 1.2938 5.3101 4.5136

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