GENERAL INFO

Title: 000067965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40798
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: -574.624537353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3456 -3.9727 -0.0015 4.6135

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7018 -60.5550 -62.9034 -0.6205 0.0002 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -574.624546430 Eh
Zero-point correction 0.118991 Eh
Thermal correction to Energy 0.128461 Eh
Thermal correction to Enthalpy 0.129405 Eh
Thermal correction to Gibbs Free Energy 0.082999 Eh
Sum of electronic and zero-point Energies -574.505556 Eh
Sum of electronic and thermal Energies -574.496086 Eh
Sum of electronic and thermal Enthalpies -574.495142 Eh
Sum of electronic and thermal Free Energies -574.541547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1332 4.0910 0.0003 4.6138

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4902 -60.4831 -62.9034 1.1038 0.0014 0.0027

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