GENERAL INFO

Title: 000293523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7F6NO2
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: -1188.24238521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1115 -5.0828 0.9305 5.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3546 -98.1197 -110.5477 5.8679 5.3483 2.0996

JOB |

Energies

Energy Value Units
SCF Done: -1188.24234182 Eh
Zero-point correction 0.160531 Eh
Thermal correction to Energy 0.178405 Eh
Thermal correction to Enthalpy 0.179349 Eh
Thermal correction to Gibbs Free Energy 0.112506 Eh
Sum of electronic and zero-point Energies -1188.081811 Eh
Sum of electronic and thermal Energies -1188.063937 Eh
Sum of electronic and thermal Enthalpies -1188.062992 Eh
Sum of electronic and thermal Free Energies -1188.129836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1094 5.1461 -0.4677 5.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8244 -99.2871 -109.7102 -5.7692 -5.5056 2.9360

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