GENERAL INFO

Title: 000089331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -1691.50262137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.7516 -0.0004 0.7516

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8841 -134.0023 -116.4040 -0.0029 -2.7507 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1691.50261162 Eh
Zero-point correction 0.352060 Eh
Thermal correction to Energy 0.375078 Eh
Thermal correction to Enthalpy 0.376022 Eh
Thermal correction to Gibbs Free Energy 0.293520 Eh
Sum of electronic and zero-point Energies -1691.150552 Eh
Sum of electronic and thermal Energies -1691.127533 Eh
Sum of electronic and thermal Enthalpies -1691.126589 Eh
Sum of electronic and thermal Free Energies -1691.209091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.7516 0.0003 0.7516

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8445 -133.6666 -116.4440 0.0018 3.1146 -0.0006

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