GENERAL INFO

Title: 000083666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 F 7 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: -1157.19355250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5929 0.0953 0.3018 2.6122

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5069 -102.1527 -98.3386 -5.4992 -2.9555 -1.0613

JOB |

Energies

Energy Value Units
SCF Done: -1157.19356374 Eh
Zero-point correction 0.145651 Eh
Thermal correction to Energy 0.163540 Eh
Thermal correction to Enthalpy 0.164484 Eh
Thermal correction to Gibbs Free Energy 0.094443 Eh
Sum of electronic and zero-point Energies -1157.047913 Eh
Sum of electronic and thermal Energies -1157.030024 Eh
Sum of electronic and thermal Enthalpies -1157.029080 Eh
Sum of electronic and thermal Free Energies -1157.099121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5880 0.0848 0.3437 2.6121

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8241 -102.5086 -98.0745 -5.4664 -2.6227 -0.5898

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