GENERAL INFO

Title: 000085746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 O 2
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: -929.278241298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6363 2.4818 0.2705 2.5763

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9847 -140.6572 -130.5025 2.6724 16.0788 3.6269

JOB |

Energies

Energy Value Units
SCF Done: -929.278173266 Eh
Zero-point correction 0.456144 Eh
Thermal correction to Energy 0.477927 Eh
Thermal correction to Enthalpy 0.478871 Eh
Thermal correction to Gibbs Free Energy 0.405997 Eh
Sum of electronic and zero-point Energies -928.822029 Eh
Sum of electronic and thermal Energies -928.800246 Eh
Sum of electronic and thermal Enthalpies -928.799302 Eh
Sum of electronic and thermal Free Energies -928.872176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6249 2.4819 -0.2968 2.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2026 -138.8173 -132.4567 6.3221 15.0441 5.6440

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