GENERAL INFO

Title: 000092354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 Cl 2 F 3 O 3
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: -2020.86930169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9323 -0.3434 -0.8587 1.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7904 -132.4475 -143.6629 2.6962 2.8349 4.4032

JOB |

Energies

Energy Value Units
SCF Done: -2020.86923298 Eh
Zero-point correction 0.205921 Eh
Thermal correction to Energy 0.227604 Eh
Thermal correction to Enthalpy 0.228548 Eh
Thermal correction to Gibbs Free Energy 0.150096 Eh
Sum of electronic and zero-point Energies -2020.663312 Eh
Sum of electronic and thermal Energies -2020.641629 Eh
Sum of electronic and thermal Enthalpies -2020.640685 Eh
Sum of electronic and thermal Free Energies -2020.719137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9650 -0.1986 -0.8691 1.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6094 -134.9546 -141.5093 -0.7513 4.7972 6.5814

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