GENERAL INFO

Title: 000134750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 Cl 2 O 4
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: -1573.74833370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2285 1.0068 -1.5746 2.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5470 -98.6565 -104.4284 6.5696 9.7661 7.1037

JOB |

Energies

Energy Value Units
SCF Done: -1573.74832420 Eh
Zero-point correction 0.267456 Eh
Thermal correction to Energy 0.285374 Eh
Thermal correction to Enthalpy 0.286318 Eh
Thermal correction to Gibbs Free Energy 0.218072 Eh
Sum of electronic and zero-point Energies -1573.480868 Eh
Sum of electronic and thermal Energies -1573.462950 Eh
Sum of electronic and thermal Enthalpies -1573.462006 Eh
Sum of electronic and thermal Free Energies -1573.530252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0965 -1.2007 -1.5361 2.2369

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6343 -98.5770 -104.1540 3.1237 -10.2614 -8.0531

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