GENERAL INFO

Title: 000285383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8F2O
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: -621.932359458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6785 1.8223 1.7442 6.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7863 -68.1844 -69.4733 -4.0263 -3.8216 3.1677

JOB |

Energies

Energy Value Units
SCF Done: -621.932361414 Eh
Zero-point correction 0.146587 Eh
Thermal correction to Energy 0.157048 Eh
Thermal correction to Enthalpy 0.157992 Eh
Thermal correction to Gibbs Free Energy 0.109254 Eh
Sum of electronic and zero-point Energies -621.785774 Eh
Sum of electronic and thermal Energies -621.775313 Eh
Sum of electronic and thermal Enthalpies -621.774369 Eh
Sum of electronic and thermal Free Energies -621.823107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6649 -1.8437 -1.7660 6.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8065 -68.2454 -69.6076 4.1730 3.6202 3.0529

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