GENERAL INFO

Title: 000072750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 2 O 8
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: -1563.30731367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4928 -5.6490 -0.2629 5.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4287 -149.5526 -193.1717 7.0021 32.0890 -2.8570

JOB |

Energies

Energy Value Units
SCF Done: -1563.30736095 Eh
Zero-point correction 0.456240 Eh
Thermal correction to Energy 0.486730 Eh
Thermal correction to Enthalpy 0.487674 Eh
Thermal correction to Gibbs Free Energy 0.391992 Eh
Sum of electronic and zero-point Energies -1562.851121 Eh
Sum of electronic and thermal Energies -1562.820631 Eh
Sum of electronic and thermal Enthalpies -1562.819687 Eh
Sum of electronic and thermal Free Energies -1562.915369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7145 -5.5814 -0.7487 5.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2502 -151.1182 -194.1954 6.1420 32.6179 -0.8405

Report data Creative Commons License
This HTML file Creative Commons License