GENERAL INFO

Title: 000297549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H2F4O2
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: -816.884099537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4717 -2.8100 -0.0781 3.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3383 -76.7054 -68.9224 10.5302 0.0313 0.1995

JOB |

Energies

Energy Value Units
SCF Done: -816.884092265 Eh
Zero-point correction 0.078924 Eh
Thermal correction to Energy 0.090015 Eh
Thermal correction to Enthalpy 0.090959 Eh
Thermal correction to Gibbs Free Energy 0.041243 Eh
Sum of electronic and zero-point Energies -816.805169 Eh
Sum of electronic and thermal Energies -816.794077 Eh
Sum of electronic and thermal Enthalpies -816.793133 Eh
Sum of electronic and thermal Free Energies -816.842850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5505 -2.7685 0.0002 3.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7021 -77.2129 -68.9272 -10.5174 -0.0013 0.0002

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