GENERAL INFO

Title: 000288368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30O3
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: -1004.45905882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4545 -0.6614 -1.0719 1.3390

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4448 -136.2600 -134.4296 6.5779 -1.2890 -5.2645

JOB |

Energies

Energy Value Units
SCF Done: -1004.45908917 Eh
Zero-point correction 0.458936 Eh
Thermal correction to Energy 0.482248 Eh
Thermal correction to Enthalpy 0.483192 Eh
Thermal correction to Gibbs Free Energy 0.408763 Eh
Sum of electronic and zero-point Energies -1004.000154 Eh
Sum of electronic and thermal Energies -1003.976841 Eh
Sum of electronic and thermal Enthalpies -1003.975897 Eh
Sum of electronic and thermal Free Energies -1004.050326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4555 0.2717 -1.2286 1.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3342 -132.9217 -137.8757 6.8246 -0.8812 4.6994

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