GENERAL INFO

Title: 000238420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8F4O
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: -821.445316487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4512 -0.2870 0.1035 4.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1688 -79.9458 -76.7221 -1.9530 -0.5633 -5.2235

JOB |

Energies

Energy Value Units
SCF Done: -821.445320878 Eh
Zero-point correction 0.153734 Eh
Thermal correction to Energy 0.166720 Eh
Thermal correction to Enthalpy 0.167664 Eh
Thermal correction to Gibbs Free Energy 0.113264 Eh
Sum of electronic and zero-point Energies -821.291587 Eh
Sum of electronic and thermal Energies -821.278601 Eh
Sum of electronic and thermal Enthalpies -821.277657 Eh
Sum of electronic and thermal Free Energies -821.332057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4564 0.0719 -0.2022 4.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7463 -82.6213 -74.0319 1.5700 -1.5236 3.3532

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