GENERAL INFO

Title: 000106417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 34 O 1
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: -1008.78350556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8904 1.7591 0.0749 1.9730

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6396 -150.7293 -155.0697 7.3698 -2.9440 -1.1682

JOB |

Energies

Energy Value Units
SCF Done: -1008.78340886 Eh
Zero-point correction 0.515685 Eh
Thermal correction to Energy 0.542534 Eh
Thermal correction to Enthalpy 0.543478 Eh
Thermal correction to Gibbs Free Energy 0.454600 Eh
Sum of electronic and zero-point Energies -1008.267724 Eh
Sum of electronic and thermal Energies -1008.240875 Eh
Sum of electronic and thermal Enthalpies -1008.239931 Eh
Sum of electronic and thermal Free Energies -1008.328808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8447 -1.7709 0.2083 1.9731

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6676 -151.2333 -155.2105 7.9396 2.3730 0.9078

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