GENERAL INFO

Title: 000107714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -1413.63049186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0188 -1.0400 -0.3425 4.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7910 -158.0888 -176.9488 0.6138 -18.0207 -7.8841

JOB |

Energies

Energy Value Units
SCF Done: -1413.63058430 Eh
Zero-point correction 0.406351 Eh
Thermal correction to Energy 0.433944 Eh
Thermal correction to Enthalpy 0.434888 Eh
Thermal correction to Gibbs Free Energy 0.349673 Eh
Sum of electronic and zero-point Energies -1413.224233 Eh
Sum of electronic and thermal Energies -1413.196640 Eh
Sum of electronic and thermal Enthalpies -1413.195696 Eh
Sum of electronic and thermal Free Energies -1413.280912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1614 -0.0613 -0.1500 4.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3022 -160.5304 -177.2205 -1.3152 -12.6695 13.9171

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