GENERAL INFO

Title: 000026653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 F 12 N 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: -1613.30943393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2563 0.0157 3.7721 4.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0996 -134.0219 -106.5792 0.1000 -5.5309 -0.0895

JOB |

Energies

Energy Value Units
SCF Done: -1613.30943889 Eh
Zero-point correction 0.131296 Eh
Thermal correction to Energy 0.152665 Eh
Thermal correction to Enthalpy 0.153609 Eh
Thermal correction to Gibbs Free Energy 0.080621 Eh
Sum of electronic and zero-point Energies -1613.178143 Eh
Sum of electronic and thermal Energies -1613.156774 Eh
Sum of electronic and thermal Enthalpies -1613.155830 Eh
Sum of electronic and thermal Free Energies -1613.228818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2951 -0.0227 3.7488 4.3956

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9849 -134.0129 -106.6312 0.2740 -5.8120 -0.6707

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