GENERAL INFO

Title: 000136417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1488.51132866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2019 -1.9566 -2.6482 3.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4840 -168.1306 -165.6255 -6.8743 0.0751 6.4175

JOB |

Energies

Energy Value Units
SCF Done: -1488.51128822 Eh
Zero-point correction 0.393487 Eh
Thermal correction to Energy 0.423681 Eh
Thermal correction to Enthalpy 0.424625 Eh
Thermal correction to Gibbs Free Energy 0.331882 Eh
Sum of electronic and zero-point Energies -1488.117801 Eh
Sum of electronic and thermal Energies -1488.087607 Eh
Sum of electronic and thermal Enthalpies -1488.086663 Eh
Sum of electronic and thermal Free Energies -1488.179406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1900 -2.6998 1.8926 3.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0615 -163.9165 -169.9114 7.2536 3.2510 -5.2255

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