GENERAL INFO

Title: 000240051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30O2
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: -929.320157678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8150 2.7964 0.2022 2.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1460 -139.4449 -127.4209 7.1182 -0.5851 8.7502

JOB |

Energies

Energy Value Units
SCF Done: -929.320140914 Eh
Zero-point correction 0.455171 Eh
Thermal correction to Energy 0.477683 Eh
Thermal correction to Enthalpy 0.478627 Eh
Thermal correction to Gibbs Free Energy 0.406255 Eh
Sum of electronic and zero-point Energies -928.864970 Eh
Sum of electronic and thermal Energies -928.842458 Eh
Sum of electronic and thermal Enthalpies -928.841514 Eh
Sum of electronic and thermal Free Energies -928.913886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7962 2.7987 -0.2425 2.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2254 -139.3020 -127.2771 -6.9845 -0.8036 -8.6429

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