GENERAL INFO

Title: 000067923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 F 7 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: -1117.93734817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0043 -0.1319 -1.2909 3.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3467 -96.1437 -89.4519 -3.8564 2.1524 -0.1625

JOB |

Energies

Energy Value Units
SCF Done: -1117.93734675 Eh
Zero-point correction 0.118299 Eh
Thermal correction to Energy 0.134575 Eh
Thermal correction to Enthalpy 0.135519 Eh
Thermal correction to Gibbs Free Energy 0.071767 Eh
Sum of electronic and zero-point Energies -1117.819047 Eh
Sum of electronic and thermal Energies -1117.802771 Eh
Sum of electronic and thermal Enthalpies -1117.801827 Eh
Sum of electronic and thermal Free Energies -1117.865580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9998 0.3314 -1.2655 3.2727

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6314 -96.0050 -89.6593 -2.7271 -2.4582 -1.6079

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