GENERAL INFO

Title: 000255149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156757
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: -910.620984717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7074 2.1477 -1.2224 3.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3139 -93.2303 -95.0433 3.6260 4.9410 -0.3073

JOB |

Energies

Energy Value Units
SCF Done: -910.620961753 Eh
Zero-point correction 0.171528 Eh
Thermal correction to Energy 0.187981 Eh
Thermal correction to Enthalpy 0.188925 Eh
Thermal correction to Gibbs Free Energy 0.124879 Eh
Sum of electronic and zero-point Energies -910.449434 Eh
Sum of electronic and thermal Energies -910.432981 Eh
Sum of electronic and thermal Enthalpies -910.432037 Eh
Sum of electronic and thermal Free Energies -910.496083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2036 2.2871 -1.8310 3.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5329 -91.9310 -94.5679 5.0972 3.7505 0.5013

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