GENERAL INFO

Title: 000263253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17Cl3O2
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: -2073.16139140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0283 -3.5822 0.5409 3.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5012 -135.5426 -131.3181 7.1878 -1.5092 -1.1658

JOB |

Energies

Energy Value Units
SCF Done: -2073.16147296 Eh
Zero-point correction 0.276218 Eh
Thermal correction to Energy 0.298027 Eh
Thermal correction to Enthalpy 0.298972 Eh
Thermal correction to Gibbs Free Energy 0.223936 Eh
Sum of electronic and zero-point Energies -2072.885254 Eh
Sum of electronic and thermal Energies -2072.863446 Eh
Sum of electronic and thermal Enthalpies -2072.862501 Eh
Sum of electronic and thermal Free Energies -2072.937537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4837 2.9147 1.8655 3.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5492 -131.1471 -131.1315 6.5350 3.6107 0.7284

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