GENERAL INFO

Title: 000139810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -815.659796272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8788 -2.9893 -0.0029 5.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8861 -83.6795 -89.7100 -1.8038 -0.0068 0.0049

JOB |

Energies

Energy Value Units
SCF Done: -815.659799788 Eh
Zero-point correction 0.183285 Eh
Thermal correction to Energy 0.197680 Eh
Thermal correction to Enthalpy 0.198625 Eh
Thermal correction to Gibbs Free Energy 0.140754 Eh
Sum of electronic and zero-point Energies -815.476515 Eh
Sum of electronic and thermal Energies -815.462119 Eh
Sum of electronic and thermal Enthalpies -815.461175 Eh
Sum of electronic and thermal Free Energies -815.519046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8661 -3.0100 -0.0015 5.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7487 -84.2154 -89.7100 -1.9039 -0.0052 0.0025

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