GENERAL INFO

Title: 000226614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32O3
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: -1005.63772651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5660 -0.3127 0.7495 3.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9744 -137.9819 -141.9585 6.4308 -15.9297 2.3540

JOB |

Energies

Energy Value Units
SCF Done: -1005.63771422 Eh
Zero-point correction 0.483205 Eh
Thermal correction to Energy 0.505966 Eh
Thermal correction to Enthalpy 0.506910 Eh
Thermal correction to Gibbs Free Energy 0.434714 Eh
Sum of electronic and zero-point Energies -1005.154509 Eh
Sum of electronic and thermal Energies -1005.131748 Eh
Sum of electronic and thermal Enthalpies -1005.130804 Eh
Sum of electronic and thermal Free Energies -1005.203001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5721 0.2806 -0.7327 3.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8652 -138.0815 -142.1063 -6.7021 15.8953 2.5032

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