GENERAL INFO

Title: 000127019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 O 4
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: -1230.65468194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6717 2.0571 1.0400 4.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9879 -149.7205 -164.8166 -2.8476 -8.6617 -6.0177

JOB |

Energies

Energy Value Units
SCF Done: -1230.65467535 Eh
Zero-point correction 0.462506 Eh
Thermal correction to Energy 0.489271 Eh
Thermal correction to Enthalpy 0.490215 Eh
Thermal correction to Gibbs Free Energy 0.401861 Eh
Sum of electronic and zero-point Energies -1230.192169 Eh
Sum of electronic and thermal Energies -1230.165405 Eh
Sum of electronic and thermal Enthalpies -1230.164460 Eh
Sum of electronic and thermal Free Energies -1230.252815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7706 2.0340 -0.6578 4.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4762 -150.7069 -162.6782 3.4523 -8.0252 6.8040

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