GENERAL INFO

Title: 000084680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 F 5 O 3
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: -1030.39503165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1175 0.0025 -2.8950 3.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9257 -96.1156 -89.6650 -0.0391 11.0373 0.0181

JOB |

Energies

Energy Value Units
SCF Done: -1030.39503123 Eh
Zero-point correction 0.101250 Eh
Thermal correction to Energy 0.115422 Eh
Thermal correction to Enthalpy 0.116366 Eh
Thermal correction to Gibbs Free Energy 0.058167 Eh
Sum of electronic and zero-point Energies -1030.293781 Eh
Sum of electronic and thermal Energies -1030.279610 Eh
Sum of electronic and thermal Enthalpies -1030.278666 Eh
Sum of electronic and thermal Free Energies -1030.336864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1477 -0.0046 2.8727 3.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7594 -96.1155 -90.0121 0.0130 10.8883 -0.0321

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