GENERAL INFO

Title: 000293534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11F6NO2
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: -1190.59424893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4997 0.7332 0.8299 5.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0844 -103.3019 -109.5533 0.7825 2.3981 5.6904

JOB |

Energies

Energy Value Units
SCF Done: -1190.59426596 Eh
Zero-point correction 0.208060 Eh
Thermal correction to Energy 0.225411 Eh
Thermal correction to Enthalpy 0.226355 Eh
Thermal correction to Gibbs Free Energy 0.163358 Eh
Sum of electronic and zero-point Energies -1190.386206 Eh
Sum of electronic and thermal Energies -1190.368855 Eh
Sum of electronic and thermal Enthalpies -1190.367911 Eh
Sum of electronic and thermal Free Energies -1190.430908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5091 0.0002 1.0598 5.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0242 -104.3762 -108.4060 -0.1340 -1.3238 -6.4172

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