GENERAL INFO

Title: 000115216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1379.84433583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3767 -1.0286 -0.5670 1.2334

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5775 -165.9503 -160.4504 11.8355 4.9972 0.5780

JOB |

Energies

Energy Value Units
SCF Done: -1379.84428369 Eh
Zero-point correction 0.458940 Eh
Thermal correction to Energy 0.490467 Eh
Thermal correction to Enthalpy 0.491411 Eh
Thermal correction to Gibbs Free Energy 0.392810 Eh
Sum of electronic and zero-point Energies -1379.385343 Eh
Sum of electronic and thermal Energies -1379.353817 Eh
Sum of electronic and thermal Enthalpies -1379.352873 Eh
Sum of electronic and thermal Free Energies -1379.451473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3889 0.7836 -0.8692 1.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2775 -165.9707 -160.8369 9.1122 -8.5136 1.3948

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