GENERAL INFO

Title: 000190453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1605.15395610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4816 -0.1818 2.8279 3.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5715 -187.7816 -200.3850 -24.3839 11.4000 -4.8471

JOB |

Energies

Energy Value Units
SCF Done: -1605.15395514 Eh
Zero-point correction 0.460978 Eh
Thermal correction to Energy 0.491808 Eh
Thermal correction to Enthalpy 0.492753 Eh
Thermal correction to Gibbs Free Energy 0.398419 Eh
Sum of electronic and zero-point Energies -1604.692977 Eh
Sum of electronic and thermal Energies -1604.662147 Eh
Sum of electronic and thermal Enthalpies -1604.661202 Eh
Sum of electronic and thermal Free Energies -1604.755536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4773 -0.1643 2.8312 3.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8604 -187.7518 -200.5381 -24.4402 11.7341 -4.7723

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