GENERAL INFO

Title: 000131281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1526.67526780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1668 -1.7504 0.0094 7.3775

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1712 -166.2073 -179.9267 -11.4654 -4.9114 -10.7515

JOB |

Energies

Energy Value Units
SCF Done: -1526.67517285 Eh
Zero-point correction 0.403740 Eh
Thermal correction to Energy 0.433002 Eh
Thermal correction to Enthalpy 0.433946 Eh
Thermal correction to Gibbs Free Energy 0.340325 Eh
Sum of electronic and zero-point Energies -1526.271433 Eh
Sum of electronic and thermal Energies -1526.242171 Eh
Sum of electronic and thermal Enthalpies -1526.241227 Eh
Sum of electronic and thermal Free Energies -1526.334848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2959 1.0113 0.4046 7.3768

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7557 -167.9184 -180.2877 11.2086 4.1870 -10.2955

Report data Creative Commons License
This HTML file Creative Commons License