GENERAL INFO

Title: 000228960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13Cl6NO2
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: -3505.36061566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5889 -0.0341 0.8832 1.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4054 -192.2662 -170.6969 -0.0962 4.4253 -0.6666

JOB |

Energies

Energy Value Units
SCF Done: -3505.36059118 Eh
Zero-point correction 0.244959 Eh
Thermal correction to Energy 0.269195 Eh
Thermal correction to Enthalpy 0.270139 Eh
Thermal correction to Gibbs Free Energy 0.188280 Eh
Sum of electronic and zero-point Energies -3505.115632 Eh
Sum of electronic and thermal Energies -3505.091397 Eh
Sum of electronic and thermal Enthalpies -3505.090452 Eh
Sum of electronic and thermal Free Energies -3505.172311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5793 0.0006 -0.9012 1.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9523 -192.2873 -170.3577 -0.0143 -3.6919 0.0531

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