GENERAL INFO

Title: 000002203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 O 7
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: -1376.31273314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8248 0.6479 -6.3576 6.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5679 -156.6500 -182.7877 7.4884 -8.2754 11.5318

JOB |

Energies

Energy Value Units
SCF Done: -1376.31267395 Eh
Zero-point correction 0.397185 Eh
Thermal correction to Energy 0.424130 Eh
Thermal correction to Enthalpy 0.425074 Eh
Thermal correction to Gibbs Free Energy 0.337913 Eh
Sum of electronic and zero-point Energies -1375.915489 Eh
Sum of electronic and thermal Energies -1375.888544 Eh
Sum of electronic and thermal Enthalpies -1375.887600 Eh
Sum of electronic and thermal Free Energies -1375.974761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7335 -3.7926 5.1922 6.9868

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8160 -174.2740 -164.9671 -10.1806 2.2096 17.3005

Report data Creative Commons License
This HTML file Creative Commons License