GENERAL INFO

Title: 000151436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -928.056290351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3097 3.9521 2.8869 7.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1416 -130.9567 -138.4767 20.8538 -2.7319 -2.8914

JOB |

Energies

Energy Value Units
SCF Done: -928.056302892 Eh
Zero-point correction 0.424571 Eh
Thermal correction to Energy 0.449901 Eh
Thermal correction to Enthalpy 0.450845 Eh
Thermal correction to Gibbs Free Energy 0.368546 Eh
Sum of electronic and zero-point Energies -927.631731 Eh
Sum of electronic and thermal Energies -927.606402 Eh
Sum of electronic and thermal Enthalpies -927.605458 Eh
Sum of electronic and thermal Free Energies -927.687757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2782 4.0707 -2.7906 7.9858

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.3652 -131.4769 -138.2461 -21.6466 -2.7622 3.2571

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