GENERAL INFO

Title: 000183958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1612.56319349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6299 2.7697 1.4452 4.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0766 -115.8344 -122.5048 -0.6765 -2.9201 1.1096

JOB |

Energies

Energy Value Units
SCF Done: -1612.56314314 Eh
Zero-point correction 0.264484 Eh
Thermal correction to Energy 0.283257 Eh
Thermal correction to Enthalpy 0.284201 Eh
Thermal correction to Gibbs Free Energy 0.217508 Eh
Sum of electronic and zero-point Energies -1612.298660 Eh
Sum of electronic and thermal Energies -1612.279886 Eh
Sum of electronic and thermal Enthalpies -1612.278942 Eh
Sum of electronic and thermal Free Energies -1612.345635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8728 -2.7871 0.8118 4.0841

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5465 -115.2531 -121.8656 0.2872 3.1880 -0.7748

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