GENERAL INFO

Title: 000181861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1527.81143936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6316 -0.8032 0.4185 1.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5345 -180.5606 -173.9232 5.9274 -12.0824 6.0031

JOB |

Energies

Energy Value Units
SCF Done: -1527.81133759 Eh
Zero-point correction 0.429431 Eh
Thermal correction to Energy 0.456793 Eh
Thermal correction to Enthalpy 0.457737 Eh
Thermal correction to Gibbs Free Energy 0.370896 Eh
Sum of electronic and zero-point Energies -1527.381907 Eh
Sum of electronic and thermal Energies -1527.354544 Eh
Sum of electronic and thermal Enthalpies -1527.353600 Eh
Sum of electronic and thermal Free Energies -1527.440442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6225 -0.7238 0.5568 1.1051

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6778 -178.2027 -176.0931 3.4586 -12.8795 6.8472

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