GENERAL INFO

Title: 000176725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 34 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: -1083.89752534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1566 0.0868 2.2231 2.5075

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8151 -145.1922 -160.2684 -1.1682 7.0973 -2.7603

JOB |

Energies

Energy Value Units
SCF Done: -1083.89741214 Eh
Zero-point correction 0.520004 Eh
Thermal correction to Energy 0.547982 Eh
Thermal correction to Enthalpy 0.548927 Eh
Thermal correction to Gibbs Free Energy 0.455940 Eh
Sum of electronic and zero-point Energies -1083.377408 Eh
Sum of electronic and thermal Energies -1083.349430 Eh
Sum of electronic and thermal Enthalpies -1083.348486 Eh
Sum of electronic and thermal Free Energies -1083.441472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3246 0.2939 -2.1083 2.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2624 -144.6585 -161.7854 2.4328 -5.1284 -0.0433

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