GENERAL INFO

Title: 000086352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Cl 2 F 4 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: -2047.20856804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5766 1.1102 -2.3990 3.0779

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4070 -154.3371 -143.0596 2.2032 -7.6931 -1.0795

JOB |

Energies

Energy Value Units
SCF Done: -2047.20853302 Eh
Zero-point correction 0.236477 Eh
Thermal correction to Energy 0.260072 Eh
Thermal correction to Enthalpy 0.261016 Eh
Thermal correction to Gibbs Free Energy 0.178087 Eh
Sum of electronic and zero-point Energies -2046.972056 Eh
Sum of electronic and thermal Energies -2046.948461 Eh
Sum of electronic and thermal Enthalpies -2046.947517 Eh
Sum of electronic and thermal Free Energies -2047.030446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7272 1.7530 -1.8490 3.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2051 -151.1149 -144.3661 2.8695 -4.7979 -5.3668

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