GENERAL INFO

Title: 000293569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7ClF6O2
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: -1631.61456991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7073 1.8471 0.2738 6.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1475 -118.5305 -124.3790 2.1619 -2.3311 -2.6366

JOB |

Energies

Energy Value Units
SCF Done: -1631.61454242 Eh
Zero-point correction 0.163923 Eh
Thermal correction to Energy 0.182619 Eh
Thermal correction to Enthalpy 0.183563 Eh
Thermal correction to Gibbs Free Energy 0.113625 Eh
Sum of electronic and zero-point Energies -1631.450620 Eh
Sum of electronic and thermal Energies -1631.431924 Eh
Sum of electronic and thermal Enthalpies -1631.430980 Eh
Sum of electronic and thermal Free Energies -1631.500918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6802 1.8249 -0.6838 6.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9594 -118.1992 -124.7383 -3.0299 -2.0177 1.8497

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