GENERAL INFO

Title: 000226359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16O10
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: -1484.00997933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2203 2.7780 1.8355 4.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9986 -176.0671 -155.2361 14.6659 -6.1897 8.4732

JOB |

Energies

Energy Value Units
SCF Done: -1484.00996848 Eh
Zero-point correction 0.320823 Eh
Thermal correction to Energy 0.349036 Eh
Thermal correction to Enthalpy 0.349981 Eh
Thermal correction to Gibbs Free Energy 0.256122 Eh
Sum of electronic and zero-point Energies -1483.689146 Eh
Sum of electronic and thermal Energies -1483.660932 Eh
Sum of electronic and thermal Enthalpies -1483.659988 Eh
Sum of electronic and thermal Free Energies -1483.753846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9962 3.0695 -1.6156 4.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1813 -172.1427 -156.6753 -15.0192 -8.0513 -9.6859

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