GENERAL INFO

Title: 000111243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 O 3
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: -1044.91588173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6878 1.5436 -0.8644 2.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2051 -144.2362 -148.4290 7.7437 17.0073 -6.0115

JOB |

Energies

Energy Value Units
SCF Done: -1044.91590754 Eh
Zero-point correction 0.511357 Eh
Thermal correction to Energy 0.535391 Eh
Thermal correction to Enthalpy 0.536335 Eh
Thermal correction to Gibbs Free Energy 0.460824 Eh
Sum of electronic and zero-point Energies -1044.404550 Eh
Sum of electronic and thermal Energies -1044.380517 Eh
Sum of electronic and thermal Enthalpies -1044.379572 Eh
Sum of electronic and thermal Free Energies -1044.455084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6938 1.5149 -0.9028 2.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2056 -144.5581 -148.1542 8.1758 16.8180 -6.1892

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