GENERAL INFO

Title: 000011770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 1 F 5 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: -916.024663124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2659 1.0908 0.8129 1.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3162 -86.6299 -74.4579 -5.7685 -4.3163 -1.4051

JOB |

Energies

Energy Value Units
SCF Done: -916.024667385 Eh
Zero-point correction 0.070478 Eh
Thermal correction to Energy 0.082628 Eh
Thermal correction to Enthalpy 0.083572 Eh
Thermal correction to Gibbs Free Energy 0.031529 Eh
Sum of electronic and zero-point Energies -915.954190 Eh
Sum of electronic and thermal Energies -915.942039 Eh
Sum of electronic and thermal Enthalpies -915.941095 Eh
Sum of electronic and thermal Free Energies -915.993139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2826 -1.0577 0.8302 1.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1187 -86.7854 -74.5152 -5.4925 4.3957 1.6952

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