GENERAL INFO

Title: 000249956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H33ClO3
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: -1466.20156093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2347 1.8238 -0.8005 2.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8616 -141.3142 -152.7445 -3.0044 5.7699 -3.1828

JOB |

Energies

Energy Value Units
SCF Done: -1466.20135402 Eh
Zero-point correction 0.490196 Eh
Thermal correction to Energy 0.517871 Eh
Thermal correction to Enthalpy 0.518815 Eh
Thermal correction to Gibbs Free Energy 0.428343 Eh
Sum of electronic and zero-point Energies -1465.711158 Eh
Sum of electronic and thermal Energies -1465.683483 Eh
Sum of electronic and thermal Enthalpies -1465.682539 Eh
Sum of electronic and thermal Free Energies -1465.773011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4967 1.9299 1.2326 2.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8868 -154.7472 -153.2364 8.2100 7.8020 -2.2773

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