GENERAL INFO

Title: 000186254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -614.859863132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1046 -2.9403 -0.9249 3.2743

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1608 -71.1458 -76.0368 7.7910 3.7446 -2.1563

JOB |

Energies

Energy Value Units
SCF Done: -614.859885261 Eh
Zero-point correction 0.153249 Eh
Thermal correction to Energy 0.165259 Eh
Thermal correction to Enthalpy 0.166203 Eh
Thermal correction to Gibbs Free Energy 0.113384 Eh
Sum of electronic and zero-point Energies -614.706636 Eh
Sum of electronic and thermal Energies -614.694627 Eh
Sum of electronic and thermal Enthalpies -614.693683 Eh
Sum of electronic and thermal Free Energies -614.746502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1753 -3.0211 -0.4587 3.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6659 -74.3221 -73.4012 -8.8862 -0.1982 2.9894

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