GENERAL INFO

Title: 000181715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1450.55706643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6330 1.2130 -0.2048 4.7935

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8950 -154.9342 -172.9162 -16.8784 10.8649 -0.1104

JOB |

Energies

Energy Value Units
SCF Done: -1450.55700663 Eh
Zero-point correction 0.392665 Eh
Thermal correction to Energy 0.420715 Eh
Thermal correction to Enthalpy 0.421659 Eh
Thermal correction to Gibbs Free Energy 0.330556 Eh
Sum of electronic and zero-point Energies -1450.164341 Eh
Sum of electronic and thermal Energies -1450.136292 Eh
Sum of electronic and thermal Enthalpies -1450.135348 Eh
Sum of electronic and thermal Free Energies -1450.226451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5611 1.3695 0.5529 4.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5583 -154.4402 -170.3984 18.5531 9.0275 -0.4345

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