GENERAL INFO

Title: 000145328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 F 4 N 2 O 1
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: -1043.70499182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1192 1.1244 -2.9457 3.3457

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1240 -104.1297 -105.4294 0.5547 2.4737 2.2185

JOB |

Energies

Energy Value Units
SCF Done: -1043.70499196 Eh
Zero-point correction 0.157457 Eh
Thermal correction to Energy 0.173032 Eh
Thermal correction to Enthalpy 0.173976 Eh
Thermal correction to Gibbs Free Energy 0.112987 Eh
Sum of electronic and zero-point Energies -1043.547535 Eh
Sum of electronic and thermal Energies -1043.531960 Eh
Sum of electronic and thermal Enthalpies -1043.531016 Eh
Sum of electronic and thermal Free Energies -1043.592005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1109 -3.0858 -0.6611 3.3457

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1236 -106.4863 -102.5016 -1.7482 -1.8730 0.4628

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