GENERAL INFO

Title: 000047357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -814.461387183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3673 6.2613 -0.1790 7.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9415 -82.8472 -91.0078 -10.9030 0.4038 -0.5293

JOB |

Energies

Energy Value Units
SCF Done: -814.461388930 Eh
Zero-point correction 0.161128 Eh
Thermal correction to Energy 0.174029 Eh
Thermal correction to Enthalpy 0.174974 Eh
Thermal correction to Gibbs Free Energy 0.120600 Eh
Sum of electronic and zero-point Energies -814.300261 Eh
Sum of electronic and thermal Energies -814.287360 Eh
Sum of electronic and thermal Enthalpies -814.286415 Eh
Sum of electronic and thermal Free Energies -814.340789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4566 6.2150 -0.0263 7.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2253 -82.4597 -91.0251 11.4083 -0.1774 0.0003

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