GENERAL INFO

Title: 000232113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl3NO2
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: -2084.42040886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8316 -0.5835 -0.3761 1.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6016 -132.7261 -126.4940 -8.5179 -2.9883 -0.2854

JOB |

Energies

Energy Value Units
SCF Done: -2084.42038631 Eh
Zero-point correction 0.179157 Eh
Thermal correction to Energy 0.196356 Eh
Thermal correction to Enthalpy 0.197300 Eh
Thermal correction to Gibbs Free Energy 0.130481 Eh
Sum of electronic and zero-point Energies -2084.241229 Eh
Sum of electronic and thermal Energies -2084.224030 Eh
Sum of electronic and thermal Enthalpies -2084.223086 Eh
Sum of electronic and thermal Free Energies -2084.289905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7923 0.4332 -0.5992 1.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7756 -130.9438 -127.3041 -6.9357 5.9809 1.9114

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