GENERAL INFO

Title: 000220507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28O2
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: -928.104054803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9476 1.9488 1.2219 5.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5513 -128.4942 -137.0043 3.1844 22.8837 -1.2966

JOB |

Energies

Energy Value Units
SCF Done: -928.104132247 Eh
Zero-point correction 0.433905 Eh
Thermal correction to Energy 0.454550 Eh
Thermal correction to Enthalpy 0.455494 Eh
Thermal correction to Gibbs Free Energy 0.387305 Eh
Sum of electronic and zero-point Energies -927.670227 Eh
Sum of electronic and thermal Energies -927.649582 Eh
Sum of electronic and thermal Enthalpies -927.648638 Eh
Sum of electronic and thermal Free Energies -927.716827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9326 2.0556 1.1013 5.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2598 -128.7662 -137.0999 5.2486 22.8515 -2.0718

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