GENERAL INFO

Title: 000286361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O6
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: -1222.67530709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6047 1.1260 -0.5423 1.3884

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0176 -125.3260 -155.0244 -1.6245 5.5255 -5.9440

JOB |

Energies

Energy Value Units
SCF Done: -1222.67528286 Eh
Zero-point correction 0.334827 Eh
Thermal correction to Energy 0.358536 Eh
Thermal correction to Enthalpy 0.359480 Eh
Thermal correction to Gibbs Free Energy 0.279588 Eh
Sum of electronic and zero-point Energies -1222.340456 Eh
Sum of electronic and thermal Energies -1222.316747 Eh
Sum of electronic and thermal Enthalpies -1222.315803 Eh
Sum of electronic and thermal Free Energies -1222.395695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2403 -0.5270 0.3319 1.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9511 -122.6101 -155.7883 -0.7219 -4.2248 -4.7317

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