GENERAL INFO

Title: 000057994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 Cl 1 F 6 O 2
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: -1631.59949883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4610 0.1937 1.7826 7.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0227 -126.1050 -119.0423 0.5889 -2.1838 3.7128

JOB |

Energies

Energy Value Units
SCF Done: -1631.59956878 Eh
Zero-point correction 0.164017 Eh
Thermal correction to Energy 0.182550 Eh
Thermal correction to Enthalpy 0.183494 Eh
Thermal correction to Gibbs Free Energy 0.116019 Eh
Sum of electronic and zero-point Energies -1631.435552 Eh
Sum of electronic and thermal Energies -1631.417019 Eh
Sum of electronic and thermal Enthalpies -1631.416075 Eh
Sum of electronic and thermal Free Energies -1631.483550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4169 0.4363 1.9204 7.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7935 -125.3577 -119.9199 1.4576 -2.7971 4.0725

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