GENERAL INFO

Title: 000013041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -802.808076733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9602 -1.6727 0.0001 2.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9794 -73.4991 -62.7116 6.2574 -0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -802.808062000 Eh
Zero-point correction 0.060772 Eh
Thermal correction to Energy 0.071173 Eh
Thermal correction to Enthalpy 0.072117 Eh
Thermal correction to Gibbs Free Energy 0.024987 Eh
Sum of electronic and zero-point Energies -802.747290 Eh
Sum of electronic and thermal Energies -802.736889 Eh
Sum of electronic and thermal Enthalpies -802.735945 Eh
Sum of electronic and thermal Free Energies -802.783075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4260 -0.8690 -0.0001 2.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6439 -76.8502 -62.7119 -2.4937 -0.0004 -0.0002

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