GENERAL INFO

Title: 000071572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 F 1 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: -499.583580260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4776 3.7147 -0.0254 3.7453

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9155 -48.4219 -60.2926 -11.9473 0.0861 0.0225

JOB |

Energies

Energy Value Units
SCF Done: -499.583572209 Eh
Zero-point correction 0.116780 Eh
Thermal correction to Energy 0.124437 Eh
Thermal correction to Enthalpy 0.125382 Eh
Thermal correction to Gibbs Free Energy 0.084343 Eh
Sum of electronic and zero-point Energies -499.466793 Eh
Sum of electronic and thermal Energies -499.459135 Eh
Sum of electronic and thermal Enthalpies -499.458191 Eh
Sum of electronic and thermal Free Energies -499.499229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5559 3.7038 0.0263 3.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4161 -49.1507 -60.2924 12.1891 0.0861 -0.0144

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