GENERAL INFO

Title: 000180006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 2 O 1
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: -1613.53603724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6022 2.6141 -1.5985 3.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6347 -123.9623 -118.7559 1.5510 0.1877 1.1978

JOB |

Energies

Energy Value Units
SCF Done: -1613.53605016 Eh
Zero-point correction 0.272993 Eh
Thermal correction to Energy 0.291798 Eh
Thermal correction to Enthalpy 0.292742 Eh
Thermal correction to Gibbs Free Energy 0.221320 Eh
Sum of electronic and zero-point Energies -1613.263057 Eh
Sum of electronic and thermal Energies -1613.244252 Eh
Sum of electronic and thermal Enthalpies -1613.243308 Eh
Sum of electronic and thermal Free Energies -1613.314730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9108 2.5797 1.2860 3.4583

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7942 -123.2527 -119.2192 -2.4755 -3.9703 -1.1730

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