GENERAL INFO

Title: 000107991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84681
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: -1447.02502524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1992 -1.4851 0.5980 2.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4807 -161.3309 -170.3825 21.2039 -5.0388 6.5205

JOB |

Energies

Energy Value Units
SCF Done: -1447.02502198 Eh
Zero-point correction 0.325730 Eh
Thermal correction to Energy 0.351437 Eh
Thermal correction to Enthalpy 0.352381 Eh
Thermal correction to Gibbs Free Energy 0.267897 Eh
Sum of electronic and zero-point Energies -1446.699292 Eh
Sum of electronic and thermal Energies -1446.673585 Eh
Sum of electronic and thermal Enthalpies -1446.672641 Eh
Sum of electronic and thermal Free Energies -1446.757125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1912 1.4981 0.5951 2.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5091 -161.4714 -170.3792 20.6750 5.0010 -6.4942

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