GENERAL INFO

Title: 000051221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -1448.23875660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3846 -2.8403 -0.9434 3.0174

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7165 -171.9697 -175.0580 4.6703 -12.8034 -8.6071

JOB |

Energies

Energy Value Units
SCF Done: -1448.23874357 Eh
Zero-point correction 0.347365 Eh
Thermal correction to Energy 0.373442 Eh
Thermal correction to Enthalpy 0.374386 Eh
Thermal correction to Gibbs Free Energy 0.290962 Eh
Sum of electronic and zero-point Energies -1447.891378 Eh
Sum of electronic and thermal Energies -1447.865301 Eh
Sum of electronic and thermal Enthalpies -1447.864357 Eh
Sum of electronic and thermal Free Energies -1447.947782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3502 -2.7604 -1.1680 3.0177

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4881 -170.5913 -175.5975 5.7255 -12.9085 -8.3210

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