GENERAL INFO

Title: 000142676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -775.159100951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8972 0.7712 2.7183 2.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1116 -81.8728 -75.2855 -5.5914 -13.5248 0.6761

JOB |

Energies

Energy Value Units
SCF Done: -775.159169255 Eh
Zero-point correction 0.131323 Eh
Thermal correction to Energy 0.143930 Eh
Thermal correction to Enthalpy 0.144875 Eh
Thermal correction to Gibbs Free Energy 0.089634 Eh
Sum of electronic and zero-point Energies -775.027846 Eh
Sum of electronic and thermal Energies -775.015239 Eh
Sum of electronic and thermal Enthalpies -775.014295 Eh
Sum of electronic and thermal Free Energies -775.069536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6585 2.8894 -0.0730 2.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1810 -72.8205 -81.6124 12.6203 -0.2928 0.0804

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