GENERAL INFO

Title: 000290077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22O8
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: -1451.44410532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1980 -1.7461 3.0269 3.6941

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5070 -171.0218 -168.1506 -3.2070 -20.3595 3.8340

JOB |

Energies

Energy Value Units
SCF Done: -1451.44411292 Eh
Zero-point correction 0.394414 Eh
Thermal correction to Energy 0.425589 Eh
Thermal correction to Enthalpy 0.426533 Eh
Thermal correction to Gibbs Free Energy 0.327634 Eh
Sum of electronic and zero-point Energies -1451.049699 Eh
Sum of electronic and thermal Energies -1451.018524 Eh
Sum of electronic and thermal Enthalpies -1451.017580 Eh
Sum of electronic and thermal Free Energies -1451.116479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1800 -2.6640 2.2700 3.6935

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4254 -166.8349 -172.5555 -20.5897 0.9643 3.0065

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