GENERAL INFO

Title: 000160190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 O 9
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: -1412.50255106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8185 -6.2620 2.0792 7.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5415 -146.7574 -172.1763 23.7427 -18.1839 -10.7228

JOB |

Energies

Energy Value Units
SCF Done: -1412.50247377 Eh
Zero-point correction 0.386454 Eh
Thermal correction to Energy 0.413842 Eh
Thermal correction to Enthalpy 0.414787 Eh
Thermal correction to Gibbs Free Energy 0.329047 Eh
Sum of electronic and zero-point Energies -1412.116019 Eh
Sum of electronic and thermal Energies -1412.088631 Eh
Sum of electronic and thermal Enthalpies -1412.087687 Eh
Sum of electronic and thermal Free Energies -1412.173427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5884 6.7822 1.7199 7.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9224 -138.6086 -173.1728 17.0257 14.8344 11.9208

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