GENERAL INFO

Title: 000157631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1451.72699982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3752 -2.9232 -2.0552 3.8289

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3223 -181.1650 -168.8345 -20.5478 11.4404 -12.2350

JOB |

Energies

Energy Value Units
SCF Done: -1451.72686691 Eh
Zero-point correction 0.411968 Eh
Thermal correction to Energy 0.441070 Eh
Thermal correction to Enthalpy 0.442014 Eh
Thermal correction to Gibbs Free Energy 0.349915 Eh
Sum of electronic and zero-point Energies -1451.314899 Eh
Sum of electronic and thermal Energies -1451.285797 Eh
Sum of electronic and thermal Enthalpies -1451.284853 Eh
Sum of electronic and thermal Free Energies -1451.376952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4181 -3.0385 1.8490 3.8291

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9694 -181.2776 -167.0943 21.0908 12.8729 12.7544

Report data Creative Commons License
This HTML file Creative Commons License