GENERAL INFO

Title: 000251632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154874
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: -1004.44706566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8274 -1.4119 3.4802 4.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2457 -134.9995 -145.2360 -9.3794 -11.1157 0.7632

JOB |

Energies

Energy Value Units
SCF Done: -1004.44710858 Eh
Zero-point correction 0.461366 Eh
Thermal correction to Energy 0.483510 Eh
Thermal correction to Enthalpy 0.484454 Eh
Thermal correction to Gibbs Free Energy 0.412927 Eh
Sum of electronic and zero-point Energies -1003.985743 Eh
Sum of electronic and thermal Energies -1003.963599 Eh
Sum of electronic and thermal Enthalpies -1003.962655 Eh
Sum of electronic and thermal Free Energies -1004.034181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7756 1.5993 3.4256 4.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4988 -134.7556 -145.3483 -8.3759 12.1560 -1.1045

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