GENERAL INFO

Title: 000183956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1573.29950126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2484 1.9854 -0.5709 2.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3540 -110.1297 -115.6226 -6.6446 -9.3717 -1.0642

JOB |

Energies

Energy Value Units
SCF Done: -1573.29944008 Eh
Zero-point correction 0.236065 Eh
Thermal correction to Energy 0.253906 Eh
Thermal correction to Enthalpy 0.254850 Eh
Thermal correction to Gibbs Free Energy 0.190377 Eh
Sum of electronic and zero-point Energies -1573.063375 Eh
Sum of electronic and thermal Energies -1573.045535 Eh
Sum of electronic and thermal Enthalpies -1573.044590 Eh
Sum of electronic and thermal Free Energies -1573.109063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4276 -1.8569 -0.5852 2.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2190 -108.3249 -115.0774 -5.5864 9.8445 -0.3467

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