GENERAL INFO

Title: 000069558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 1 F 5 O 1
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: -840.855612093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2041 1.4530 0.0000 1.8870

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0691 -76.5919 -67.0410 -5.1313 0.0001 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -840.855585797 Eh
Zero-point correction 0.065881 Eh
Thermal correction to Energy 0.077077 Eh
Thermal correction to Enthalpy 0.078021 Eh
Thermal correction to Gibbs Free Energy 0.028526 Eh
Sum of electronic and zero-point Energies -840.789705 Eh
Sum of electronic and thermal Energies -840.778509 Eh
Sum of electronic and thermal Enthalpies -840.777565 Eh
Sum of electronic and thermal Free Energies -840.827059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1509 1.4954 0.0000 1.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7607 -76.9492 -67.0409 -5.4969 0.0001 0.0010

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