GENERAL INFO

Title: 000174053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107438
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: -1410.05694481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1088 -2.8808 4.7240 6.8919

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4118 -166.1217 -155.6261 10.0013 10.3163 2.1602

JOB |

Energies

Energy Value Units
SCF Done: -1410.05682456 Eh
Zero-point correction 0.341103 Eh
Thermal correction to Energy 0.367306 Eh
Thermal correction to Enthalpy 0.368250 Eh
Thermal correction to Gibbs Free Energy 0.285476 Eh
Sum of electronic and zero-point Energies -1409.715721 Eh
Sum of electronic and thermal Energies -1409.689518 Eh
Sum of electronic and thermal Enthalpies -1409.688574 Eh
Sum of electronic and thermal Free Energies -1409.771349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0186 -4.6244 -3.1561 6.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5166 -165.8719 -156.3287 -3.8882 12.7434 2.9413

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