GENERAL INFO

Title: 000153347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 O 6
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: -1378.53869295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7508 -1.4316 0.0020 2.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0394 -164.3524 -171.9999 -13.4211 3.1594 -14.9671

JOB |

Energies

Energy Value Units
SCF Done: -1378.53867462 Eh
Zero-point correction 0.419814 Eh
Thermal correction to Energy 0.450960 Eh
Thermal correction to Enthalpy 0.451904 Eh
Thermal correction to Gibbs Free Energy 0.350940 Eh
Sum of electronic and zero-point Energies -1378.118860 Eh
Sum of electronic and thermal Energies -1378.087715 Eh
Sum of electronic and thermal Enthalpies -1378.086770 Eh
Sum of electronic and thermal Free Energies -1378.187735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5991 1.5838 -0.2238 2.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1021 -173.2091 -165.0235 10.7686 -7.6941 -14.9585

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