GENERAL INFO

Title: 000054799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: -1410.04675179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8791 -3.9247 3.0559 5.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3771 -138.1221 -159.7379 -1.4488 5.4950 0.8967

JOB |

Energies

Energy Value Units
SCF Done: -1410.04678352 Eh
Zero-point correction 0.338676 Eh
Thermal correction to Energy 0.366518 Eh
Thermal correction to Enthalpy 0.367462 Eh
Thermal correction to Gibbs Free Energy 0.279990 Eh
Sum of electronic and zero-point Energies -1409.708107 Eh
Sum of electronic and thermal Energies -1409.680266 Eh
Sum of electronic and thermal Enthalpies -1409.679321 Eh
Sum of electronic and thermal Free Energies -1409.766794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9619 -4.2193 -2.5735 5.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6338 -139.7257 -160.1333 0.0446 6.3775 -4.3411

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