GENERAL INFO

Title: 000139903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -948.671354847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2992 4.9095 0.3355 8.8031

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4373 -91.9514 -102.3876 5.8841 1.8029 3.4556

JOB |

Energies

Energy Value Units
SCF Done: -948.671375591 Eh
Zero-point correction 0.178865 Eh
Thermal correction to Energy 0.194289 Eh
Thermal correction to Enthalpy 0.195233 Eh
Thermal correction to Gibbs Free Energy 0.134496 Eh
Sum of electronic and zero-point Energies -948.492511 Eh
Sum of electronic and thermal Energies -948.477086 Eh
Sum of electronic and thermal Enthalpies -948.476142 Eh
Sum of electronic and thermal Free Energies -948.536880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5811 -4.4700 0.2033 8.8031

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0611 -92.8950 -102.4370 6.4151 -2.6163 -3.6245

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