GENERAL INFO

Title: 000032068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 F 12 N 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: -1629.34457240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3034 -0.0866 -2.2829 4.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8846 -131.6623 -109.6850 -0.0369 9.4708 -0.2259

JOB |

Energies

Energy Value Units
SCF Done: -1629.34456887 Eh
Zero-point correction 0.119754 Eh
Thermal correction to Energy 0.140807 Eh
Thermal correction to Enthalpy 0.141752 Eh
Thermal correction to Gibbs Free Energy 0.069122 Eh
Sum of electronic and zero-point Energies -1629.224815 Eh
Sum of electronic and thermal Energies -1629.203762 Eh
Sum of electronic and thermal Enthalpies -1629.202817 Eh
Sum of electronic and thermal Free Energies -1629.275447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3064 0.0970 2.2782 4.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9489 -131.6547 -109.6498 -0.1663 -9.5101 -0.0105

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