GENERAL INFO

Title: 000059094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 1 F 12 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: -2306.49687256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2964 -0.5612 -1.5558 1.6803

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6928 -176.7394 -160.7287 0.2780 0.4300 -0.0776

JOB |

Energies

Energy Value Units
SCF Done: -2306.49685756 Eh
Zero-point correction 0.206387 Eh
Thermal correction to Energy 0.234144 Eh
Thermal correction to Enthalpy 0.235088 Eh
Thermal correction to Gibbs Free Energy 0.146387 Eh
Sum of electronic and zero-point Energies -2306.290471 Eh
Sum of electronic and thermal Energies -2306.262714 Eh
Sum of electronic and thermal Enthalpies -2306.261770 Eh
Sum of electronic and thermal Free Energies -2306.350470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3335 0.5705 -1.5449 1.6803

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7567 -176.9924 -160.9045 0.3963 0.1044 0.3483

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