GENERAL INFO

Title: 000067966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 F 1 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: -574.618584581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9204 0.9711 0.0449 6.9883

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1757 -62.8407 -62.9296 -0.1052 -0.3041 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -574.618583385 Eh
Zero-point correction 0.118459 Eh
Thermal correction to Energy 0.128346 Eh
Thermal correction to Enthalpy 0.129290 Eh
Thermal correction to Gibbs Free Energy 0.081432 Eh
Sum of electronic and zero-point Energies -574.500125 Eh
Sum of electronic and thermal Energies -574.490237 Eh
Sum of electronic and thermal Enthalpies -574.489293 Eh
Sum of electronic and thermal Free Energies -574.537151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9054 -1.0712 0.0667 6.9883

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1519 -62.7904 -62.9276 -0.2142 0.2937 -0.0012

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