GENERAL INFO

Title: 000227656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30O
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: -854.195324543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8132 -2.3481 1.4538 2.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4454 -131.0458 -128.4169 11.2866 -3.1193 0.4458

JOB |

Energies

Energy Value Units
SCF Done: -854.195362938 Eh
Zero-point correction 0.446242 Eh
Thermal correction to Energy 0.469825 Eh
Thermal correction to Enthalpy 0.470769 Eh
Thermal correction to Gibbs Free Energy 0.393596 Eh
Sum of electronic and zero-point Energies -853.749121 Eh
Sum of electronic and thermal Energies -853.725538 Eh
Sum of electronic and thermal Enthalpies -853.724594 Eh
Sum of electronic and thermal Free Energies -853.801767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7345 2.4317 1.3550 2.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7117 -131.7657 -128.4733 11.2808 2.6922 -0.4689

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