GENERAL INFO

Title: 000067881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 F 3 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: -737.149034944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0020 2.6911 -0.0032 4.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3255 -70.8695 -77.5295 2.4944 -0.0088 0.0081

JOB |

Energies

Energy Value Units
SCF Done: -737.149029891 Eh
Zero-point correction 0.128370 Eh
Thermal correction to Energy 0.139615 Eh
Thermal correction to Enthalpy 0.140560 Eh
Thermal correction to Gibbs Free Energy 0.089183 Eh
Sum of electronic and zero-point Energies -737.020660 Eh
Sum of electronic and thermal Energies -737.009414 Eh
Sum of electronic and thermal Enthalpies -737.008470 Eh
Sum of electronic and thermal Free Energies -737.059847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9470 2.7711 -0.0047 4.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7451 -71.0938 -77.5293 2.1100 -0.0106 0.0024

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