GENERAL INFO

Title: 000249541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13Cl3O2
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: -1842.41072803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8378 0.1613 -0.0312 3.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1051 -104.6720 -97.2123 2.7908 -0.0560 0.3104

JOB |

Energies

Energy Value Units
SCF Done: -1842.41071054 Eh
Zero-point correction 0.198320 Eh
Thermal correction to Energy 0.214781 Eh
Thermal correction to Enthalpy 0.215725 Eh
Thermal correction to Gibbs Free Energy 0.150289 Eh
Sum of electronic and zero-point Energies -1842.212390 Eh
Sum of electronic and thermal Energies -1842.195929 Eh
Sum of electronic and thermal Enthalpies -1842.194985 Eh
Sum of electronic and thermal Free Energies -1842.260421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8308 -0.2810 0.0281 3.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6204 -104.9449 -97.2054 -3.2041 -0.0006 0.2120

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