GENERAL INFO

Title: 000224454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30O6
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: -1344.05051148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8225 0.7889 -0.8314 3.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.6209 -162.1999 -176.8864 -19.8810 16.9767 3.9041

JOB |

Energies

Energy Value Units
SCF Done: -1344.05063302 Eh
Zero-point correction 0.487813 Eh
Thermal correction to Energy 0.515962 Eh
Thermal correction to Enthalpy 0.516907 Eh
Thermal correction to Gibbs Free Energy 0.430496 Eh
Sum of electronic and zero-point Energies -1343.562820 Eh
Sum of electronic and thermal Energies -1343.534671 Eh
Sum of electronic and thermal Enthalpies -1343.533727 Eh
Sum of electronic and thermal Free Energies -1343.620137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8467 0.5976 -0.8801 3.9910

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.2685 -160.6119 -177.3207 -16.5559 18.9489 1.6519

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