GENERAL INFO

Title: 000243975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13Cl3O
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: -1767.27599327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5475 0.0488 0.6341 4.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0517 -92.1823 -94.9895 0.0387 -1.9575 -0.1137

JOB |

Energies

Energy Value Units
SCF Done: -1767.27597036 Eh
Zero-point correction 0.195827 Eh
Thermal correction to Energy 0.208876 Eh
Thermal correction to Enthalpy 0.209820 Eh
Thermal correction to Gibbs Free Energy 0.156446 Eh
Sum of electronic and zero-point Energies -1767.080144 Eh
Sum of electronic and thermal Energies -1767.067094 Eh
Sum of electronic and thermal Enthalpies -1767.066150 Eh
Sum of electronic and thermal Free Energies -1767.119525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5355 0.0475 0.7143 4.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0875 -92.1810 -95.1289 0.0733 -1.8574 -0.0983

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