GENERAL INFO

Title: 000149289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 O 3
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: -1116.20130491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1340 -0.1790 -2.3284 3.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3684 -142.8344 -154.9097 -3.0375 2.6921 -9.6250

JOB |

Energies

Energy Value Units
SCF Done: -1116.20138230 Eh
Zero-point correction 0.426407 Eh
Thermal correction to Energy 0.452697 Eh
Thermal correction to Enthalpy 0.453641 Eh
Thermal correction to Gibbs Free Energy 0.367525 Eh
Sum of electronic and zero-point Energies -1115.774976 Eh
Sum of electronic and thermal Energies -1115.748686 Eh
Sum of electronic and thermal Enthalpies -1115.747742 Eh
Sum of electronic and thermal Free Energies -1115.833857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0914 0.3426 2.3479 3.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3553 -138.5081 -158.1910 0.9867 -0.4724 -7.3978

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