GENERAL INFO

Title: 000023441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 Cl 2 O 4
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: -2035.19743336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7176 -0.0635 4.6662 5.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.4163 -172.7576 -172.2615 7.0158 10.8131 -3.4081

JOB |

Energies

Energy Value Units
SCF Done: -2035.19741768 Eh
Zero-point correction 0.427459 Eh
Thermal correction to Energy 0.453826 Eh
Thermal correction to Enthalpy 0.454770 Eh
Thermal correction to Gibbs Free Energy 0.372445 Eh
Sum of electronic and zero-point Energies -2034.769959 Eh
Sum of electronic and thermal Energies -2034.743591 Eh
Sum of electronic and thermal Enthalpies -2034.742647 Eh
Sum of electronic and thermal Free Energies -2034.824973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6802 0.3712 4.6818 5.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.7250 -172.3330 -172.3537 4.7677 -11.7249 2.5569

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