GENERAL INFO

Title: 000004789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1564.91326317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8600 -3.5379 -1.0141 5.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2292 -168.9428 -205.2332 -3.1900 -7.8863 22.9066

JOB |

Energies

Energy Value Units
SCF Done: -1564.91326037 Eh
Zero-point correction 0.423039 Eh
Thermal correction to Energy 0.453957 Eh
Thermal correction to Enthalpy 0.454901 Eh
Thermal correction to Gibbs Free Energy 0.358237 Eh
Sum of electronic and zero-point Energies -1564.490222 Eh
Sum of electronic and thermal Energies -1564.459304 Eh
Sum of electronic and thermal Enthalpies -1564.458359 Eh
Sum of electronic and thermal Free Energies -1564.555024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6494 -2.1843 1.4317 5.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8071 -175.7359 -198.0403 -4.7466 -13.4841 -24.4732

Report data Creative Commons License
This HTML file Creative Commons License