GENERAL INFO

Title: 000002259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 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: -1521.90936867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0255 -5.1449 3.6142 6.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1064 -212.8629 -159.2023 -1.8966 -5.3512 -8.9796

JOB |

Energies

Energy Value Units
SCF Done: -1521.90936054 Eh
Zero-point correction 0.313130 Eh
Thermal correction to Energy 0.340542 Eh
Thermal correction to Enthalpy 0.341486 Eh
Thermal correction to Gibbs Free Energy 0.251630 Eh
Sum of electronic and zero-point Energies -1521.596231 Eh
Sum of electronic and thermal Energies -1521.568818 Eh
Sum of electronic and thermal Enthalpies -1521.567874 Eh
Sum of electronic and thermal Free Energies -1521.657730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1790 4.6584 -3.0853 6.9774

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4208 -202.9188 -162.6755 11.8262 8.5845 -15.4075

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