GENERAL INFO

Title: 000068781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 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: -1417.92109720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5659 -2.0245 -4.0377 4.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6708 -153.5376 -179.9301 -3.1312 5.6234 -9.0513

JOB |

Energies

Energy Value Units
SCF Done: -1417.92107520 Eh
Zero-point correction 0.465981 Eh
Thermal correction to Energy 0.496856 Eh
Thermal correction to Enthalpy 0.497800 Eh
Thermal correction to Gibbs Free Energy 0.405509 Eh
Sum of electronic and zero-point Energies -1417.455095 Eh
Sum of electronic and thermal Energies -1417.424219 Eh
Sum of electronic and thermal Enthalpies -1417.423275 Eh
Sum of electronic and thermal Free Energies -1417.515567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3174 -1.7861 4.1748 4.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0752 -152.0451 -180.6447 4.0031 4.1829 6.5040

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