GENERAL INFO

Title: 000131129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 O 10
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: -1491.17734465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6745 -1.2062 -4.7922 5.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8157 -173.2687 -171.5122 21.3711 4.9949 -6.5532

JOB |

Energies

Energy Value Units
SCF Done: -1491.17729081 Eh
Zero-point correction 0.460744 Eh
Thermal correction to Energy 0.489659 Eh
Thermal correction to Enthalpy 0.490603 Eh
Thermal correction to Gibbs Free Energy 0.400259 Eh
Sum of electronic and zero-point Energies -1490.716547 Eh
Sum of electronic and thermal Energies -1490.687632 Eh
Sum of electronic and thermal Enthalpies -1490.686688 Eh
Sum of electronic and thermal Free Energies -1490.777032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2421 3.4680 -4.2434 5.6193

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0646 -178.4649 -172.1615 -21.1103 -9.8244 -5.2246

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