GENERAL INFO

Title: 000193292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -539.989213981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7031 -3.2124 -1.3252 3.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4211 -57.4183 -68.9933 11.0522 -8.6615 -2.5893

JOB |

Energies

Energy Value Units
SCF Done: -539.989221336 Eh
Zero-point correction 0.165859 Eh
Thermal correction to Energy 0.176950 Eh
Thermal correction to Enthalpy 0.177894 Eh
Thermal correction to Gibbs Free Energy 0.128040 Eh
Sum of electronic and zero-point Energies -539.823363 Eh
Sum of electronic and thermal Energies -539.812271 Eh
Sum of electronic and thermal Enthalpies -539.811327 Eh
Sum of electronic and thermal Free Energies -539.861182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7060 -3.2255 1.2892 3.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0782 -57.5136 -69.3504 -11.3502 -8.5229 2.2263

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