GENERAL INFO

Title: 000265747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H8Cl3NO2
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: -2198.57513544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8769 -3.0863 -3.3089 5.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3274 -154.5529 -147.6979 -8.7581 10.1405 -5.8931

JOB |

Energies

Energy Value Units
SCF Done: -2198.57512017 Eh
Zero-point correction 0.197243 Eh
Thermal correction to Energy 0.215784 Eh
Thermal correction to Enthalpy 0.216728 Eh
Thermal correction to Gibbs Free Energy 0.148354 Eh
Sum of electronic and zero-point Energies -2198.377877 Eh
Sum of electronic and thermal Energies -2198.359336 Eh
Sum of electronic and thermal Enthalpies -2198.358392 Eh
Sum of electronic and thermal Free Energies -2198.426767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4641 4.0586 0.5269 5.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9095 -152.2550 -147.6826 2.9576 -11.8938 -6.7163

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