GENERAL INFO

Title: 000219321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16Cl3NO2
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: -1936.98351746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2834 2.9709 4.9513 5.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3114 -115.6782 -116.1377 -3.1599 2.9652 -6.3116

JOB |

Energies

Energy Value Units
SCF Done: -1936.98340183 Eh
Zero-point correction 0.243005 Eh
Thermal correction to Energy 0.260931 Eh
Thermal correction to Enthalpy 0.261875 Eh
Thermal correction to Gibbs Free Energy 0.195967 Eh
Sum of electronic and zero-point Energies -1936.740397 Eh
Sum of electronic and thermal Energies -1936.722471 Eh
Sum of electronic and thermal Enthalpies -1936.721527 Eh
Sum of electronic and thermal Free Energies -1936.787435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4872 1.6991 5.4675 5.9154

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2054 -112.6114 -119.0580 -3.5863 3.6341 -6.8403

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