GENERAL INFO

Title: 000159550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 O 5
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: -1304.63353557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0459 -4.5286 -1.9190 7.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2269 -169.3108 -172.3902 -14.7729 0.2535 -4.0923

JOB |

Energies

Energy Value Units
SCF Done: -1304.63349276 Eh
Zero-point correction 0.440778 Eh
Thermal correction to Energy 0.468550 Eh
Thermal correction to Enthalpy 0.469494 Eh
Thermal correction to Gibbs Free Energy 0.381359 Eh
Sum of electronic and zero-point Energies -1304.192715 Eh
Sum of electronic and thermal Energies -1304.164943 Eh
Sum of electronic and thermal Enthalpies -1304.163999 Eh
Sum of electronic and thermal Free Energies -1304.252134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2442 -4.1736 -2.0798 7.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0598 -168.0759 -172.6462 -15.3147 -0.4036 -4.2710

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