GENERAL INFO

Title: 000222363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl3NO
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: -1817.80950891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0871 1.7696 0.4748 1.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1723 -105.0023 -97.4732 -5.8350 -2.6883 -1.6715

JOB |

Energies

Energy Value Units
SCF Done: -1817.80952685 Eh
Zero-point correction 0.124587 Eh
Thermal correction to Energy 0.137117 Eh
Thermal correction to Enthalpy 0.138061 Eh
Thermal correction to Gibbs Free Energy 0.083378 Eh
Sum of electronic and zero-point Energies -1817.684940 Eh
Sum of electronic and thermal Energies -1817.672410 Eh
Sum of electronic and thermal Enthalpies -1817.671466 Eh
Sum of electronic and thermal Free Energies -1817.726149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6904 1.6991 0.0100 1.8341

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5418 -97.7929 -97.2504 11.8952 0.0111 -0.0427

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