GENERAL INFO

Title: 000073191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1451.73067896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6385 -3.0731 1.6886 3.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.7860 -167.5950 -169.8365 32.3807 -27.7188 9.9319

JOB |

Energies

Energy Value Units
SCF Done: -1451.73034092 Eh
Zero-point correction 0.415144 Eh
Thermal correction to Energy 0.442040 Eh
Thermal correction to Enthalpy 0.442984 Eh
Thermal correction to Gibbs Free Energy 0.358792 Eh
Sum of electronic and zero-point Energies -1451.315197 Eh
Sum of electronic and thermal Energies -1451.288301 Eh
Sum of electronic and thermal Enthalpies -1451.287357 Eh
Sum of electronic and thermal Free Energies -1451.371549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2092 2.8211 1.8123 3.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6651 -156.4769 -168.1083 23.8590 29.5419 -3.1414

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