GENERAL INFO

Title: 000108412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 Cl 4 O 2
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: -2380.31547909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1319 0.2008 2.8612 3.5738

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1008 -119.9094 -126.7899 -4.7058 -1.4769 -5.5060

JOB |

Energies

Energy Value Units
SCF Done: -2380.31549695 Eh
Zero-point correction 0.245134 Eh
Thermal correction to Energy 0.264973 Eh
Thermal correction to Enthalpy 0.265917 Eh
Thermal correction to Gibbs Free Energy 0.195265 Eh
Sum of electronic and zero-point Energies -2380.070363 Eh
Sum of electronic and thermal Energies -2380.050524 Eh
Sum of electronic and thermal Enthalpies -2380.049580 Eh
Sum of electronic and thermal Free Energies -2380.120232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1503 1.0166 2.6676 3.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1935 -119.1549 -125.6414 -0.9302 -4.9887 -5.3947

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