GENERAL INFO

Title: 000181964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -855.337037899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9674 2.1527 0.2577 2.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1531 -135.4181 -128.2375 4.7490 0.6055 0.2057

JOB |

Energies

Energy Value Units
SCF Done: -855.337022331 Eh
Zero-point correction 0.474426 Eh
Thermal correction to Energy 0.495303 Eh
Thermal correction to Enthalpy 0.496247 Eh
Thermal correction to Gibbs Free Energy 0.427194 Eh
Sum of electronic and zero-point Energies -854.862596 Eh
Sum of electronic and thermal Energies -854.841720 Eh
Sum of electronic and thermal Enthalpies -854.840775 Eh
Sum of electronic and thermal Free Energies -854.909828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0014 2.1393 -0.2384 2.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2750 -135.4033 -128.2458 -4.8185 0.5679 -0.2435

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