GENERAL INFO

Title: 000271376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20Cl2O4
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: -1689.13927557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0051 0.0035 0.0025 0.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6446 -121.1080 -118.6698 18.3500 0.4327 7.5052

JOB |

Energies

Energy Value Units
SCF Done: -1689.13920515 Eh
Zero-point correction 0.307681 Eh
Thermal correction to Energy 0.327657 Eh
Thermal correction to Enthalpy 0.328601 Eh
Thermal correction to Gibbs Free Energy 0.259366 Eh
Sum of electronic and zero-point Energies -1688.831524 Eh
Sum of electronic and thermal Energies -1688.811548 Eh
Sum of electronic and thermal Enthalpies -1688.810604 Eh
Sum of electronic and thermal Free Energies -1688.879839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0058 0.0017 0.0029 0.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2203 -113.1750 -118.0355 8.9932 0.3276 7.0212

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