GENERAL INFO

Title: 000109727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 O 8
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: -1376.61583741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1327 2.7711 0.5185 3.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3790 -155.3480 -165.3309 8.2188 2.7467 -0.3987

JOB |

Energies

Energy Value Units
SCF Done: -1376.61584916 Eh
Zero-point correction 0.409133 Eh
Thermal correction to Energy 0.438297 Eh
Thermal correction to Enthalpy 0.439241 Eh
Thermal correction to Gibbs Free Energy 0.344963 Eh
Sum of electronic and zero-point Energies -1376.206717 Eh
Sum of electronic and thermal Energies -1376.177552 Eh
Sum of electronic and thermal Enthalpies -1376.176608 Eh
Sum of electronic and thermal Free Energies -1376.270887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2529 2.6981 -0.6163 3.0380

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7357 -156.0264 -165.3455 -6.6558 3.2892 0.2732

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