GENERAL INFO

Title: 000190366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 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: -1640.78049549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8279 -4.1714 -2.1579 8.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6734 -207.2955 -183.2343 -18.4546 15.3987 14.4796

JOB |

Energies

Energy Value Units
SCF Done: -1640.78052492 Eh
Zero-point correction 0.421074 Eh
Thermal correction to Energy 0.452606 Eh
Thermal correction to Enthalpy 0.453550 Eh
Thermal correction to Gibbs Free Energy 0.356191 Eh
Sum of electronic and zero-point Energies -1640.359451 Eh
Sum of electronic and thermal Energies -1640.327919 Eh
Sum of electronic and thermal Enthalpies -1640.326975 Eh
Sum of electronic and thermal Free Energies -1640.424334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6219 -4.8014 1.3247 8.2860

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9741 -198.8859 -189.9343 13.5110 19.0224 -18.9096

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