GENERAL INFO

Title: 000198823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 33 Cl 1 O 2
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: -1505.22279373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7251 -3.0714 -0.5849 3.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.5311 -168.1005 -162.2675 5.0191 15.7103 -1.1055

JOB |

Energies

Energy Value Units
SCF Done: -1505.22274792 Eh
Zero-point correction 0.507512 Eh
Thermal correction to Energy 0.533915 Eh
Thermal correction to Enthalpy 0.534859 Eh
Thermal correction to Gibbs Free Energy 0.453342 Eh
Sum of electronic and zero-point Energies -1504.715236 Eh
Sum of electronic and thermal Energies -1504.688833 Eh
Sum of electronic and thermal Enthalpies -1504.687889 Eh
Sum of electronic and thermal Free Energies -1504.769406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8604 -2.9486 0.7703 3.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.6981 -167.8244 -162.3676 -6.3370 15.9216 2.0855

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