GENERAL INFO

Title: 000082401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1457.92895694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1917 -3.0691 -0.6077 4.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5733 -91.1462 -98.7187 -1.8200 2.7338 2.4348

JOB |

Energies

Energy Value Units
SCF Done: -1457.92895882 Eh
Zero-point correction 0.198097 Eh
Thermal correction to Energy 0.213148 Eh
Thermal correction to Enthalpy 0.214092 Eh
Thermal correction to Gibbs Free Energy 0.152898 Eh
Sum of electronic and zero-point Energies -1457.730862 Eh
Sum of electronic and thermal Energies -1457.715811 Eh
Sum of electronic and thermal Enthalpies -1457.714866 Eh
Sum of electronic and thermal Free Energies -1457.776060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2772 -2.5767 -1.6106 4.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4184 -90.6770 -97.9249 1.3148 3.9907 3.3645

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