GENERAL INFO

Title: 000255147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9F3O3
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: -910.609477090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2996 1.5416 2.9688 5.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2273 -89.5466 -93.4798 -3.9351 2.4507 2.8585

JOB |

Energies

Energy Value Units
SCF Done: -910.609497207 Eh
Zero-point correction 0.172128 Eh
Thermal correction to Energy 0.188304 Eh
Thermal correction to Enthalpy 0.189249 Eh
Thermal correction to Gibbs Free Energy 0.126284 Eh
Sum of electronic and zero-point Energies -910.437369 Eh
Sum of electronic and thermal Energies -910.421193 Eh
Sum of electronic and thermal Enthalpies -910.420249 Eh
Sum of electronic and thermal Free Energies -910.483213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1429 -0.9688 3.4019 5.4475

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9440 -95.2214 -89.5360 -3.9350 -2.7721 1.5577

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