GENERAL INFO

Title: 000129067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 33 Cl 1 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: -1579.42539339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7274 -2.4503 -1.0976 2.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4824 -155.3552 -171.0147 8.2809 15.4941 14.8720

JOB |

Energies

Energy Value Units
SCF Done: -1579.42549914 Eh
Zero-point correction 0.503596 Eh
Thermal correction to Energy 0.531696 Eh
Thermal correction to Enthalpy 0.532640 Eh
Thermal correction to Gibbs Free Energy 0.442434 Eh
Sum of electronic and zero-point Energies -1578.921903 Eh
Sum of electronic and thermal Energies -1578.893803 Eh
Sum of electronic and thermal Enthalpies -1578.892859 Eh
Sum of electronic and thermal Free Energies -1578.983065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7495 -2.2785 1.4094 2.7820

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4518 -161.5838 -163.3107 -5.1982 15.7510 -16.2114

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