GENERAL INFO

Title: 000005602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1080.37613651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2747 -0.1142 0.8718 4.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2793 -151.1777 -154.2291 -1.8310 9.6704 -5.1395

JOB |

Energies

Energy Value Units
SCF Done: -1080.37607164 Eh
Zero-point correction 0.453211 Eh
Thermal correction to Energy 0.478613 Eh
Thermal correction to Enthalpy 0.479558 Eh
Thermal correction to Gibbs Free Energy 0.397596 Eh
Sum of electronic and zero-point Energies -1079.922861 Eh
Sum of electronic and thermal Energies -1079.897458 Eh
Sum of electronic and thermal Enthalpies -1079.896514 Eh
Sum of electronic and thermal Free Energies -1079.978476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2610 0.5402 -0.7691 4.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9662 -148.2068 -157.5151 5.9635 -8.3502 -2.2513

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