GENERAL INFO

Title: 000130689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 O 7
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: -1419.18353985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8128 2.2023 -2.5209 6.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.5018 -192.7594 -176.5471 21.5012 27.8516 4.5532

JOB |

Energies

Energy Value Units
SCF Done: -1419.18353117 Eh
Zero-point correction 0.491653 Eh
Thermal correction to Energy 0.521062 Eh
Thermal correction to Enthalpy 0.522006 Eh
Thermal correction to Gibbs Free Energy 0.433004 Eh
Sum of electronic and zero-point Energies -1418.691878 Eh
Sum of electronic and thermal Energies -1418.662470 Eh
Sum of electronic and thermal Enthalpies -1418.661525 Eh
Sum of electronic and thermal Free Energies -1418.750528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7939 2.1969 -2.5691 6.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.2078 -193.2520 -177.4682 21.2328 29.5902 3.3393

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