GENERAL INFO

Title: 000261983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26Cl2O2
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: -1846.86521597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5656 0.4376 1.7222 4.8992

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1053 -149.7259 -158.8403 -1.1901 19.4313 7.6773

JOB |

Energies

Energy Value Units
SCF Done: -1846.86516173 Eh
Zero-point correction 0.414371 Eh
Thermal correction to Energy 0.437639 Eh
Thermal correction to Enthalpy 0.438583 Eh
Thermal correction to Gibbs Free Energy 0.364427 Eh
Sum of electronic and zero-point Energies -1846.450791 Eh
Sum of electronic and thermal Energies -1846.427523 Eh
Sum of electronic and thermal Enthalpies -1846.426579 Eh
Sum of electronic and thermal Free Energies -1846.500734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5672 -0.0834 -1.7687 4.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0911 -153.2046 -155.1016 5.6427 -18.6854 9.0273

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