GENERAL INFO

Title: 000092687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 2
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: -928.100940967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0242 2.5166 -1.1583 4.1013

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0825 -129.2939 -133.7314 4.0367 -5.8636 1.9792

JOB |

Energies

Energy Value Units
SCF Done: -928.100934132 Eh
Zero-point correction 0.433848 Eh
Thermal correction to Energy 0.454748 Eh
Thermal correction to Enthalpy 0.455692 Eh
Thermal correction to Gibbs Free Energy 0.386190 Eh
Sum of electronic and zero-point Energies -927.667086 Eh
Sum of electronic and thermal Energies -927.646186 Eh
Sum of electronic and thermal Enthalpies -927.645242 Eh
Sum of electronic and thermal Free Energies -927.714744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0277 2.5610 1.0449 4.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4148 -129.2165 -133.5433 -4.2718 -5.6631 -2.1319

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