GENERAL INFO

Title: 000076208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -1609.46337459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.5466 0.0015 3.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0058 -107.1763 -108.1041 0.0013 3.2081 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1609.46334687 Eh
Zero-point correction 0.230796 Eh
Thermal correction to Energy 0.247849 Eh
Thermal correction to Enthalpy 0.248793 Eh
Thermal correction to Gibbs Free Energy 0.181613 Eh
Sum of electronic and zero-point Energies -1609.232551 Eh
Sum of electronic and thermal Energies -1609.215498 Eh
Sum of electronic and thermal Enthalpies -1609.214554 Eh
Sum of electronic and thermal Free Energies -1609.281734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.5467 0.0000 3.5467

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6371 -105.4056 -108.4737 0.0000 -5.5168 0.0000

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