GENERAL INFO

Title: 000136619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 F 7
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: -1004.52291153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3699 0.1841 -0.0554 4.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0780 -93.5506 -80.7853 0.7803 0.2511 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -1004.52291098 Eh
Zero-point correction 0.095566 Eh
Thermal correction to Energy 0.108616 Eh
Thermal correction to Enthalpy 0.109561 Eh
Thermal correction to Gibbs Free Energy 0.055401 Eh
Sum of electronic and zero-point Energies -1004.427345 Eh
Sum of electronic and thermal Energies -1004.414295 Eh
Sum of electronic and thermal Enthalpies -1004.413350 Eh
Sum of electronic and thermal Free Energies -1004.467510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3729 0.0707 0.0674 4.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6575 -93.5014 -80.7836 -1.1318 0.2665 -0.0071

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