GENERAL INFO

Title: 000109200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 Cl 2 O 2
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: -1460.37337779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8542 -2.2705 0.5603 2.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0560 -103.1216 -99.2656 -1.8251 10.6543 2.9863

JOB |

Energies

Energy Value Units
SCF Done: -1460.37337769 Eh
Zero-point correction 0.242042 Eh
Thermal correction to Energy 0.259205 Eh
Thermal correction to Enthalpy 0.260149 Eh
Thermal correction to Gibbs Free Energy 0.192195 Eh
Sum of electronic and zero-point Energies -1460.131335 Eh
Sum of electronic and thermal Energies -1460.114173 Eh
Sum of electronic and thermal Enthalpies -1460.113229 Eh
Sum of electronic and thermal Free Energies -1460.181183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6933 2.3437 0.4749 2.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1406 -101.5134 -99.9469 0.1007 -12.3400 -1.6547

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