GENERAL INFO

Title: 000073768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 F 3 N 1 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: -735.948631933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9454 0.1408 0.0019 0.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8208 -63.7482 -75.0933 0.2279 -0.1511 -0.0232

JOB |

Energies

Energy Value Units
SCF Done: -735.948632144 Eh
Zero-point correction 0.104444 Eh
Thermal correction to Energy 0.114020 Eh
Thermal correction to Enthalpy 0.114965 Eh
Thermal correction to Gibbs Free Energy 0.068486 Eh
Sum of electronic and zero-point Energies -735.844188 Eh
Sum of electronic and thermal Energies -735.834612 Eh
Sum of electronic and thermal Enthalpies -735.833668 Eh
Sum of electronic and thermal Free Energies -735.880146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9455 0.1402 -0.0067 0.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5465 -63.7466 -75.0934 -0.1793 0.0324 0.0012

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