GENERAL INFO

Title: 000228950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17Cl6NO2
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: -3583.86257346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5377 0.9944 0.4050 1.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2220 -187.7955 -202.0134 -4.7358 -2.2441 7.2497

JOB |

Energies

Energy Value Units
SCF Done: -3583.86249655 Eh
Zero-point correction 0.300737 Eh
Thermal correction to Energy 0.327797 Eh
Thermal correction to Enthalpy 0.328741 Eh
Thermal correction to Gibbs Free Energy 0.239581 Eh
Sum of electronic and zero-point Energies -3583.561760 Eh
Sum of electronic and thermal Energies -3583.534700 Eh
Sum of electronic and thermal Enthalpies -3583.533756 Eh
Sum of electronic and thermal Free Energies -3583.622916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5531 -0.0432 -1.0514 1.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8790 -205.0400 -184.1156 -0.1016 4.3373 0.6549

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