GENERAL INFO

Title: 000226723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H34O
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: -894.622383456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4147 0.1979 -0.9335 1.0405

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4151 -133.4679 -138.4980 -0.5681 -3.5819 -0.9568

JOB |

Energies

Energy Value Units
SCF Done: -894.622325692 Eh
Zero-point correction 0.496861 Eh
Thermal correction to Energy 0.522337 Eh
Thermal correction to Enthalpy 0.523281 Eh
Thermal correction to Gibbs Free Energy 0.440133 Eh
Sum of electronic and zero-point Energies -894.125465 Eh
Sum of electronic and thermal Energies -894.099989 Eh
Sum of electronic and thermal Enthalpies -894.099045 Eh
Sum of electronic and thermal Free Energies -894.182193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4103 0.2845 -0.9135 1.0411

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4659 -133.3702 -138.6314 -0.0798 -3.4740 -0.5979

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