GENERAL INFO

Title: 000122454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 F 6 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1013.82831044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 9.0135 0.0004 9.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6815 -54.2062 -87.1681 -0.0005 -0.0096 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1013.82831044 Eh
Zero-point correction 0.102502 Eh
Thermal correction to Energy 0.114850 Eh
Thermal correction to Enthalpy 0.115794 Eh
Thermal correction to Gibbs Free Energy 0.063366 Eh
Sum of electronic and zero-point Energies -1013.725809 Eh
Sum of electronic and thermal Energies -1013.713461 Eh
Sum of electronic and thermal Enthalpies -1013.712517 Eh
Sum of electronic and thermal Free Energies -1013.764945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 9.5841 -0.0001 9.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6815 -51.9970 -87.1681 0.0049 -0.0109 0.0004

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