GENERAL INFO

Title: 000206629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7F6N3O2
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: -1373.71270625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0724 -0.8681 0.3901 3.2164

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6507 -152.0500 -131.4473 -7.1494 1.1979 4.3068

JOB |

Energies

Energy Value Units
SCF Done: -1373.71274558 Eh
Zero-point correction 0.181418 Eh
Thermal correction to Energy 0.203593 Eh
Thermal correction to Enthalpy 0.204537 Eh
Thermal correction to Gibbs Free Energy 0.125332 Eh
Sum of electronic and zero-point Energies -1373.531328 Eh
Sum of electronic and thermal Energies -1373.509152 Eh
Sum of electronic and thermal Enthalpies -1373.508208 Eh
Sum of electronic and thermal Free Energies -1373.587414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0498 -1.0221 -0.0003 3.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0221 -152.9481 -130.5743 5.5061 0.2899 0.4418

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