GENERAL INFO

Title: 000185238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1154.29796650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3976 -1.6374 1.4819 2.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8861 -151.8754 -160.7567 -2.8889 -5.7702 0.3878

JOB |

Energies

Energy Value Units
SCF Done: -1154.29786900 Eh
Zero-point correction 0.441586 Eh
Thermal correction to Energy 0.464256 Eh
Thermal correction to Enthalpy 0.465200 Eh
Thermal correction to Gibbs Free Energy 0.385737 Eh
Sum of electronic and zero-point Energies -1153.856283 Eh
Sum of electronic and thermal Energies -1153.833613 Eh
Sum of electronic and thermal Enthalpies -1153.832669 Eh
Sum of electronic and thermal Free Energies -1153.912132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3023 2.2216 -0.0819 2.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4216 -155.8376 -156.3655 -1.3883 6.5311 4.0424

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