GENERAL INFO

Title: 000040200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -1447.03364257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6465 -0.8419 -5.3697 5.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1821 -183.7883 -167.2532 -1.3283 4.2168 4.5576

JOB |

Energies

Energy Value Units
SCF Done: -1447.03363703 Eh
Zero-point correction 0.323775 Eh
Thermal correction to Energy 0.349359 Eh
Thermal correction to Enthalpy 0.350303 Eh
Thermal correction to Gibbs Free Energy 0.266460 Eh
Sum of electronic and zero-point Energies -1446.709862 Eh
Sum of electronic and thermal Energies -1446.684278 Eh
Sum of electronic and thermal Enthalpies -1446.683334 Eh
Sum of electronic and thermal Free Energies -1446.767177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6955 5.3453 0.9492 5.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5515 -165.8224 -184.6144 -3.8370 -4.3046 1.6025

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