GENERAL INFO

Title: 000100625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -1449.28913701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0732 -3.8771 3.6930 5.3550

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8697 -149.8902 -163.5809 -1.3877 -2.8308 -9.5721

JOB |

Energies

Energy Value Units
SCF Done: -1449.28914782 Eh
Zero-point correction 0.367104 Eh
Thermal correction to Energy 0.396151 Eh
Thermal correction to Enthalpy 0.397095 Eh
Thermal correction to Gibbs Free Energy 0.307121 Eh
Sum of electronic and zero-point Energies -1448.922044 Eh
Sum of electronic and thermal Energies -1448.892997 Eh
Sum of electronic and thermal Enthalpies -1448.892053 Eh
Sum of electronic and thermal Free Energies -1448.982027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2630 -4.8165 2.3258 5.3551

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0214 -146.2168 -168.1607 -1.4770 -2.9108 -3.1575

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