GENERAL INFO

Title: 000230999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22O6
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: -1301.20354979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5645 6.0866 0.3531 6.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3593 -146.5509 -159.2690 1.0752 -27.7961 -0.7317

JOB |

Energies

Energy Value Units
SCF Done: -1301.20357005 Eh
Zero-point correction 0.389800 Eh
Thermal correction to Energy 0.417476 Eh
Thermal correction to Enthalpy 0.418420 Eh
Thermal correction to Gibbs Free Energy 0.324704 Eh
Sum of electronic and zero-point Energies -1300.813770 Eh
Sum of electronic and thermal Energies -1300.786094 Eh
Sum of electronic and thermal Enthalpies -1300.785150 Eh
Sum of electronic and thermal Free Energies -1300.878866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6348 -6.0650 -0.5486 6.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5958 -147.2494 -158.0940 -1.9380 28.1576 -0.7680

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