GENERAL INFO

Title: 000193124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 O 10
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: -1563.72793479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0901 3.6399 -1.6168 4.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0116 -191.4837 -186.3282 -11.7645 -24.5337 -3.6282

JOB |

Energies

Energy Value Units
SCF Done: -1563.72796028 Eh
Zero-point correction 0.403156 Eh
Thermal correction to Energy 0.432286 Eh
Thermal correction to Enthalpy 0.433230 Eh
Thermal correction to Gibbs Free Energy 0.341191 Eh
Sum of electronic and zero-point Energies -1563.324804 Eh
Sum of electronic and thermal Energies -1563.295674 Eh
Sum of electronic and thermal Enthalpies -1563.294730 Eh
Sum of electronic and thermal Free Energies -1563.386769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1681 -3.8807 -0.7905 4.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3678 -190.7842 -184.7589 -6.1030 26.3934 4.3501

Report data Creative Commons License
This HTML file Creative Commons License