GENERAL INFO

Title: 000083990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 3 N 1 O 2
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: -2010.71223950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0480 -2.6428 1.0364 3.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8060 -115.7413 -120.0420 -0.3195 -2.0329 2.2866

JOB |

Energies

Energy Value Units
SCF Done: -2010.71230240 Eh
Zero-point correction 0.211871 Eh
Thermal correction to Energy 0.230100 Eh
Thermal correction to Enthalpy 0.231044 Eh
Thermal correction to Gibbs Free Energy 0.163887 Eh
Sum of electronic and zero-point Energies -2010.500432 Eh
Sum of electronic and thermal Energies -2010.482203 Eh
Sum of electronic and thermal Enthalpies -2010.481259 Eh
Sum of electronic and thermal Free Energies -2010.548415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8625 2.9043 0.5912 3.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3982 -116.4015 -119.5650 -1.1218 2.1854 -2.5814

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