GENERAL INFO

Title: 000057497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 Cl 4 O 1
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: -2265.93843283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1134 0.6715 -2.7080 3.5001

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0194 -123.4642 -112.5450 2.0129 9.1639 -5.2284

JOB |

Energies

Energy Value Units
SCF Done: -2265.93841358 Eh
Zero-point correction 0.217638 Eh
Thermal correction to Energy 0.233592 Eh
Thermal correction to Enthalpy 0.234536 Eh
Thermal correction to Gibbs Free Energy 0.170906 Eh
Sum of electronic and zero-point Energies -2265.720775 Eh
Sum of electronic and thermal Energies -2265.704822 Eh
Sum of electronic and thermal Enthalpies -2265.703877 Eh
Sum of electronic and thermal Free Energies -2265.767508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9117 -0.2966 2.9171 3.5003

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7716 -124.6474 -109.6878 -3.5919 -9.5314 -3.1898

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