GENERAL INFO

Title: 000184364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1565.96101854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7174 -3.5263 0.7725 5.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3459 -160.4830 -182.0888 14.0598 -3.8751 8.9135

JOB |

Energies

Energy Value Units
SCF Done: -1565.96104515 Eh
Zero-point correction 0.435224 Eh
Thermal correction to Energy 0.464232 Eh
Thermal correction to Enthalpy 0.465176 Eh
Thermal correction to Gibbs Free Energy 0.374795 Eh
Sum of electronic and zero-point Energies -1565.525821 Eh
Sum of electronic and thermal Energies -1565.496814 Eh
Sum of electronic and thermal Enthalpies -1565.495869 Eh
Sum of electronic and thermal Free Energies -1565.586250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6063 -4.6835 0.5853 5.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5496 -194.5731 -182.4586 -12.3508 -9.5050 -4.3115

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