GENERAL INFO

Title: 000255695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156314
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: -854.179347600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1633 0.3411 1.7034 5.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6198 -124.4978 -129.1749 -2.9285 -10.1230 -0.5055

JOB |

Energies

Energy Value Units
SCF Done: -854.179357430 Eh
Zero-point correction 0.453573 Eh
Thermal correction to Energy 0.473539 Eh
Thermal correction to Enthalpy 0.474483 Eh
Thermal correction to Gibbs Free Energy 0.407296 Eh
Sum of electronic and zero-point Energies -853.725784 Eh
Sum of electronic and thermal Energies -853.705819 Eh
Sum of electronic and thermal Enthalpies -853.704874 Eh
Sum of electronic and thermal Free Energies -853.772062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1611 -0.3540 1.7075 5.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5760 -124.5373 -129.2747 -3.2407 10.4451 0.5889

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