GENERAL INFO

Title: 000125254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 Cl 2 O 3
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: -1880.35460752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6013 0.5083 -1.5877 6.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1986 -159.6339 -146.3462 -1.6514 11.9913 -5.0843

JOB |

Energies

Energy Value Units
SCF Done: -1880.35460931 Eh
Zero-point correction 0.338665 Eh
Thermal correction to Energy 0.365048 Eh
Thermal correction to Enthalpy 0.365992 Eh
Thermal correction to Gibbs Free Energy 0.278959 Eh
Sum of electronic and zero-point Energies -1880.015945 Eh
Sum of electronic and thermal Energies -1879.989562 Eh
Sum of electronic and thermal Enthalpies -1879.988617 Eh
Sum of electronic and thermal Free Energies -1880.075650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5947 -1.6920 -0.0485 6.8085

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2274 -145.5328 -160.3856 11.5444 0.0014 3.2898

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