GENERAL INFO

Title: 000266791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26O9
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: -1491.04911631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0551 1.9879 -1.4254 3.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3388 -171.9768 -180.4444 -3.3016 -9.5238 4.3602

JOB |

Energies

Energy Value Units
SCF Done: -1491.04907499 Eh
Zero-point correction 0.438153 Eh
Thermal correction to Energy 0.469003 Eh
Thermal correction to Enthalpy 0.469947 Eh
Thermal correction to Gibbs Free Energy 0.373387 Eh
Sum of electronic and zero-point Energies -1490.610922 Eh
Sum of electronic and thermal Energies -1490.580072 Eh
Sum of electronic and thermal Enthalpies -1490.579128 Eh
Sum of electronic and thermal Free Energies -1490.675688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3502 1.4585 2.5023 3.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2509 -159.0093 -179.6023 7.4420 -5.3827 2.0214

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