GENERAL INFO

Title: 000073632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 O 11
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: -1713.82008890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7424 -3.1814 -6.6245 9.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5328 -189.8201 -195.6360 3.3648 -1.3107 -8.1310

JOB |

Energies

Energy Value Units
SCF Done: -1713.82008994 Eh
Zero-point correction 0.392280 Eh
Thermal correction to Energy 0.424321 Eh
Thermal correction to Enthalpy 0.425265 Eh
Thermal correction to Gibbs Free Energy 0.328813 Eh
Sum of electronic and zero-point Energies -1713.427810 Eh
Sum of electronic and thermal Energies -1713.395769 Eh
Sum of electronic and thermal Enthalpies -1713.394825 Eh
Sum of electronic and thermal Free Energies -1713.491277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8037 3.7422 6.2683 9.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2091 -189.7063 -193.8203 -3.7203 1.3369 -7.4254

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