GENERAL INFO

Title: 000067623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -613.965334116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0440 -2.0825 1.0539 2.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9682 -65.6386 -70.5494 14.5461 -7.9756 -2.7303

JOB |

Energies

Energy Value Units
SCF Done: -613.965321834 Eh
Zero-point correction 0.148678 Eh
Thermal correction to Energy 0.159575 Eh
Thermal correction to Enthalpy 0.160519 Eh
Thermal correction to Gibbs Free Energy 0.110721 Eh
Sum of electronic and zero-point Energies -613.816644 Eh
Sum of electronic and thermal Energies -613.805747 Eh
Sum of electronic and thermal Enthalpies -613.804802 Eh
Sum of electronic and thermal Free Energies -613.854601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4009 2.2997 0.0027 2.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3012 -58.9055 -71.7289 11.7142 0.0215 -0.0014

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