GENERAL INFO

Title: 000168617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 O 7
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: -1299.08917781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9608 -0.6478 1.6300 4.3318

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9272 -166.2783 -155.2722 -20.5273 -9.3957 5.5959

JOB |

Energies

Energy Value Units
SCF Done: -1299.08921818 Eh
Zero-point correction 0.359554 Eh
Thermal correction to Energy 0.384744 Eh
Thermal correction to Enthalpy 0.385688 Eh
Thermal correction to Gibbs Free Energy 0.307410 Eh
Sum of electronic and zero-point Energies -1298.729664 Eh
Sum of electronic and thermal Energies -1298.704474 Eh
Sum of electronic and thermal Enthalpies -1298.703530 Eh
Sum of electronic and thermal Free Energies -1298.781808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9173 0.5522 1.7643 4.3316

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8448 -167.3380 -155.9753 -20.2461 9.4090 -4.4070

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