GENERAL INFO

Title: 000163989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 O 6
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: -1226.24628003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2874 5.7397 6.7883 10.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9458 -169.7451 -150.8083 -4.3387 1.2278 -5.9654

JOB |

Energies

Energy Value Units
SCF Done: -1226.24614619 Eh
Zero-point correction 0.399854 Eh
Thermal correction to Energy 0.425664 Eh
Thermal correction to Enthalpy 0.426608 Eh
Thermal correction to Gibbs Free Energy 0.343186 Eh
Sum of electronic and zero-point Energies -1225.846292 Eh
Sum of electronic and thermal Energies -1225.820482 Eh
Sum of electronic and thermal Enthalpies -1225.819538 Eh
Sum of electronic and thermal Free Energies -1225.902960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8203 -5.1822 1.5295 10.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2489 -158.3808 -152.9074 -7.5191 -8.6673 -5.7960

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