GENERAL INFO

Title: 000252051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154582
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: -929.304111206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2929 -0.6429 -1.1913 5.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9555 -131.8785 -135.4399 8.2280 -19.2204 2.4065

JOB |

Energies

Energy Value Units
SCF Done: -929.304284376 Eh
Zero-point correction 0.458029 Eh
Thermal correction to Energy 0.478920 Eh
Thermal correction to Enthalpy 0.479864 Eh
Thermal correction to Gibbs Free Energy 0.411348 Eh
Sum of electronic and zero-point Energies -928.846256 Eh
Sum of electronic and thermal Energies -928.825364 Eh
Sum of electronic and thermal Enthalpies -928.824420 Eh
Sum of electronic and thermal Free Energies -928.892937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2974 0.6082 1.1887 5.4631

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1920 -132.0095 -135.1064 -8.8404 18.9283 2.4779

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