GENERAL INFO

Title: 000093343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -1459.11551754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1645 2.2218 -1.8122 3.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2789 -97.0442 -100.4880 7.5629 0.9337 -0.2433

JOB |

Energies

Energy Value Units
SCF Done: -1459.11554318 Eh
Zero-point correction 0.217886 Eh
Thermal correction to Energy 0.234594 Eh
Thermal correction to Enthalpy 0.235538 Eh
Thermal correction to Gibbs Free Energy 0.171206 Eh
Sum of electronic and zero-point Energies -1458.897657 Eh
Sum of electronic and thermal Energies -1458.880950 Eh
Sum of electronic and thermal Enthalpies -1458.880005 Eh
Sum of electronic and thermal Free Energies -1458.944337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5559 1.5464 -1.9952 3.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1393 -92.3999 -100.3113 6.2610 1.5221 -0.7353

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