GENERAL INFO

Title: 000185985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1603.91385654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3195 1.9754 1.9721 3.0874

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1834 -164.3038 -207.0560 -4.2866 -5.8335 2.7941

JOB |

Energies

Energy Value Units
SCF Done: -1603.91376075 Eh
Zero-point correction 0.437322 Eh
Thermal correction to Energy 0.468042 Eh
Thermal correction to Enthalpy 0.468987 Eh
Thermal correction to Gibbs Free Energy 0.374801 Eh
Sum of electronic and zero-point Energies -1603.476439 Eh
Sum of electronic and thermal Energies -1603.445718 Eh
Sum of electronic and thermal Enthalpies -1603.444774 Eh
Sum of electronic and thermal Free Energies -1603.538960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3007 -2.1864 -1.7481 3.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4701 -164.4365 -206.4946 4.9098 6.8730 -2.5022

Report data Creative Commons License
This HTML file Creative Commons License