GENERAL INFO

Title: 000017311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 O 1
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: -894.616511186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2269 -0.6841 1.1016 1.7851

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7734 -130.9643 -137.7645 -1.9866 4.8658 -0.6506

JOB |

Energies

Energy Value Units
SCF Done: -894.616519872 Eh
Zero-point correction 0.502495 Eh
Thermal correction to Energy 0.524451 Eh
Thermal correction to Enthalpy 0.525395 Eh
Thermal correction to Gibbs Free Energy 0.454872 Eh
Sum of electronic and zero-point Energies -894.114025 Eh
Sum of electronic and thermal Energies -894.092069 Eh
Sum of electronic and thermal Enthalpies -894.091125 Eh
Sum of electronic and thermal Free Energies -894.161648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2222 -0.7024 -1.0954 1.7852

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6126 -130.9836 -137.7865 2.0868 4.8102 0.5202

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