GENERAL INFO

Title: 000134125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: -1131.23975624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9157 1.9008 -5.7560 6.7265

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7564 -120.1307 -110.1004 -1.2789 -9.0246 0.0149

JOB |

Energies

Energy Value Units
SCF Done: -1131.23985918 Eh
Zero-point correction 0.176095 Eh
Thermal correction to Energy 0.192695 Eh
Thermal correction to Enthalpy 0.193639 Eh
Thermal correction to Gibbs Free Energy 0.133279 Eh
Sum of electronic and zero-point Energies -1131.063764 Eh
Sum of electronic and thermal Energies -1131.047164 Eh
Sum of electronic and thermal Enthalpies -1131.046220 Eh
Sum of electronic and thermal Free Energies -1131.106580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3512 -1.3070 -5.6837 6.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5969 -120.4100 -112.3565 -2.1322 8.8432 -1.2043

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