GENERAL INFO

Title: 000175743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1804.25369815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7403 0.9456 -1.1372 7.8803

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0626 -143.2699 -144.2031 5.2144 -5.2425 -3.4841

JOB |

Energies

Energy Value Units
SCF Done: -1804.25354804 Eh
Zero-point correction 0.336669 Eh
Thermal correction to Energy 0.355538 Eh
Thermal correction to Enthalpy 0.356482 Eh
Thermal correction to Gibbs Free Energy 0.289563 Eh
Sum of electronic and zero-point Energies -1803.916879 Eh
Sum of electronic and thermal Energies -1803.898010 Eh
Sum of electronic and thermal Enthalpies -1803.897066 Eh
Sum of electronic and thermal Free Energies -1803.963985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7838 -1.2182 0.1474 7.8799

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2722 -139.5473 -147.1587 -5.5236 0.2859 -0.7529

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