GENERAL INFO

Title: 000129395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 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: -1753.04695409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0324 -3.7440 -3.9299 8.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.5517 -199.2660 -191.1081 2.6308 2.6949 -4.8936

JOB |

Energies

Energy Value Units
SCF Done: -1753.04688871 Eh
Zero-point correction 0.419068 Eh
Thermal correction to Energy 0.453309 Eh
Thermal correction to Enthalpy 0.454254 Eh
Thermal correction to Gibbs Free Energy 0.351926 Eh
Sum of electronic and zero-point Energies -1752.627821 Eh
Sum of electronic and thermal Energies -1752.593579 Eh
Sum of electronic and thermal Enthalpies -1752.592635 Eh
Sum of electronic and thermal Free Energies -1752.694963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0627 4.1820 3.3975 8.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7045 -198.5172 -190.4069 -3.7640 -3.0491 -3.5024

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