GENERAL INFO

Title: 000185164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1490.95729407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5305 -2.5203 -1.2713 3.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4854 -178.0317 -174.9704 -0.5770 9.1061 26.7181

JOB |

Energies

Energy Value Units
SCF Done: -1490.95727531 Eh
Zero-point correction 0.438850 Eh
Thermal correction to Energy 0.470132 Eh
Thermal correction to Enthalpy 0.471077 Eh
Thermal correction to Gibbs Free Energy 0.374125 Eh
Sum of electronic and zero-point Energies -1490.518425 Eh
Sum of electronic and thermal Energies -1490.487143 Eh
Sum of electronic and thermal Enthalpies -1490.486199 Eh
Sum of electronic and thermal Free Energies -1490.583150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1921 2.3491 -1.8345 3.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4864 -189.1730 -161.0498 -8.6666 -12.5230 -19.9528

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