GENERAL INFO

Title: 000192761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1602.82350280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7779 3.3757 -0.7826 3.8947

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4150 -170.0958 -194.2272 5.2227 -19.8049 9.8965

JOB |

Energies

Energy Value Units
SCF Done: -1602.82348511 Eh
Zero-point correction 0.411301 Eh
Thermal correction to Energy 0.443659 Eh
Thermal correction to Enthalpy 0.444603 Eh
Thermal correction to Gibbs Free Energy 0.342267 Eh
Sum of electronic and zero-point Energies -1602.412184 Eh
Sum of electronic and thermal Energies -1602.379826 Eh
Sum of electronic and thermal Enthalpies -1602.378882 Eh
Sum of electronic and thermal Free Energies -1602.481218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1246 -3.2217 0.5275 3.8951

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5754 -169.2820 -189.7448 -5.8719 21.9697 7.9528

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