GENERAL INFO

Title: 000087439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 F 2 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: -598.734966226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2598 3.5588 0.0381 4.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2498 -64.9843 -63.8758 10.0020 0.1019 0.0144

JOB |

Energies

Energy Value Units
SCF Done: -598.734982362 Eh
Zero-point correction 0.108620 Eh
Thermal correction to Energy 0.116997 Eh
Thermal correction to Enthalpy 0.117941 Eh
Thermal correction to Gibbs Free Energy 0.075224 Eh
Sum of electronic and zero-point Energies -598.626363 Eh
Sum of electronic and thermal Energies -598.617986 Eh
Sum of electronic and thermal Enthalpies -598.617042 Eh
Sum of electronic and thermal Free Energies -598.659759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0994 -3.6993 0.0387 4.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0086 -66.0883 -63.8759 9.2312 -0.1064 -0.0192

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