GENERAL INFO

Title: 000122308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 F 5 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: -897.291654343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9685 0.0003 -0.0527 2.9690

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3861 -85.7271 -73.9886 -0.0020 -6.3469 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -897.291654600 Eh
Zero-point correction 0.104590 Eh
Thermal correction to Energy 0.118057 Eh
Thermal correction to Enthalpy 0.119001 Eh
Thermal correction to Gibbs Free Energy 0.063329 Eh
Sum of electronic and zero-point Energies -897.187065 Eh
Sum of electronic and thermal Energies -897.173597 Eh
Sum of electronic and thermal Enthalpies -897.172653 Eh
Sum of electronic and thermal Free Energies -897.228326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9685 -0.0002 -0.0503 2.9690

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6889 -85.7271 -73.9773 -0.0015 6.3090 0.0027

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