GENERAL INFO

Title: 000282948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14Cl2O4
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: -1533.29820465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0002 -0.0001 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4689 -92.5057 -101.9868 -21.6414 0.1043 -1.2394

JOB |

Energies

Energy Value Units
SCF Done: -1533.29827881 Eh
Zero-point correction 0.220388 Eh
Thermal correction to Energy 0.235574 Eh
Thermal correction to Enthalpy 0.236518 Eh
Thermal correction to Gibbs Free Energy 0.175179 Eh
Sum of electronic and zero-point Energies -1533.077891 Eh
Sum of electronic and thermal Energies -1533.062705 Eh
Sum of electronic and thermal Enthalpies -1533.061760 Eh
Sum of electronic and thermal Free Energies -1533.123100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -0.0001 0.0000 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8529 -87.4522 -102.6490 -21.3596 4.4430 -0.4911

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