GENERAL INFO

Title: 000122237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -615.140124446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4621 0.5360 1.6275 2.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8526 -69.2543 -71.2221 15.5611 -1.4700 2.3459

JOB |

Energies

Energy Value Units
SCF Done: -615.140095685 Eh
Zero-point correction 0.169653 Eh
Thermal correction to Energy 0.182000 Eh
Thermal correction to Enthalpy 0.182944 Eh
Thermal correction to Gibbs Free Energy 0.131176 Eh
Sum of electronic and zero-point Energies -614.970443 Eh
Sum of electronic and thermal Energies -614.958096 Eh
Sum of electronic and thermal Enthalpies -614.957152 Eh
Sum of electronic and thermal Free Energies -615.008920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4486 0.6968 1.5777 2.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4807 -68.8836 -71.8354 15.3332 -2.8771 2.2793

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