GENERAL INFO

Title: 000169721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 F 6 N 1 O 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: -1263.21214310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9815 -6.3404 0.0849 7.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5277 -122.5530 -118.9400 4.3734 0.7831 -0.0912

JOB |

Energies

Energy Value Units
SCF Done: -1263.21214051 Eh
Zero-point correction 0.152329 Eh
Thermal correction to Energy 0.170068 Eh
Thermal correction to Enthalpy 0.171012 Eh
Thermal correction to Gibbs Free Energy 0.104108 Eh
Sum of electronic and zero-point Energies -1263.059812 Eh
Sum of electronic and thermal Energies -1263.042073 Eh
Sum of electronic and thermal Enthalpies -1263.041129 Eh
Sum of electronic and thermal Free Energies -1263.108032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4181 -6.1165 -0.0016 7.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9344 -120.8757 -118.9871 4.8318 0.0188 -0.0130

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