GENERAL INFO

Title: 000185251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 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: -1618.56167831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0524 -0.7687 2.1294 3.8004

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0803 -122.8042 -128.6705 5.6158 -13.4384 -6.0417

JOB |

Energies

Energy Value Units
SCF Done: -1618.56159796 Eh
Zero-point correction 0.375028 Eh
Thermal correction to Energy 0.397740 Eh
Thermal correction to Enthalpy 0.398685 Eh
Thermal correction to Gibbs Free Energy 0.317328 Eh
Sum of electronic and zero-point Energies -1618.186570 Eh
Sum of electronic and thermal Energies -1618.163858 Eh
Sum of electronic and thermal Enthalpies -1618.162913 Eh
Sum of electronic and thermal Free Energies -1618.244270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0924 0.9988 -1.9700 3.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2058 -120.4564 -130.0672 -5.5917 10.9276 -5.5599

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