GENERAL INFO

Title: 000291139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16Cl3NO2
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: -1975.01096892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3816 2.1277 2.4443 4.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6566 -118.5360 -115.7846 -4.8837 0.2043 -2.7046

JOB |

Energies

Energy Value Units
SCF Done: -1975.01095648 Eh
Zero-point correction 0.249011 Eh
Thermal correction to Energy 0.268659 Eh
Thermal correction to Enthalpy 0.269603 Eh
Thermal correction to Gibbs Free Energy 0.194560 Eh
Sum of electronic and zero-point Energies -1974.761945 Eh
Sum of electronic and thermal Energies -1974.742298 Eh
Sum of electronic and thermal Enthalpies -1974.741354 Eh
Sum of electronic and thermal Free Energies -1974.816396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9042 0.8258 -2.4533 4.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5330 -115.3330 -115.6043 1.5409 2.9805 1.9590

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