GENERAL INFO

Title: 000198638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1013.55203012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4009 2.2276 0.3566 2.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7460 -93.1579 -87.6009 9.9687 1.6409 -0.9785

JOB |

Energies

Energy Value Units
SCF Done: -1013.55198532 Eh
Zero-point correction 0.094190 Eh
Thermal correction to Energy 0.107155 Eh
Thermal correction to Enthalpy 0.108099 Eh
Thermal correction to Gibbs Free Energy 0.052654 Eh
Sum of electronic and zero-point Energies -1013.457796 Eh
Sum of electronic and thermal Energies -1013.444830 Eh
Sum of electronic and thermal Enthalpies -1013.443886 Eh
Sum of electronic and thermal Free Energies -1013.499332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4034 -2.2545 -0.0143 2.6556

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5428 -93.4532 -87.4329 -9.9643 -0.0321 0.0202

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