GENERAL INFO

Title: 000041058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 1 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: -1506.65862155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0395 -0.7642 -4.6279 7.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1702 -158.2685 -188.2323 11.3577 -25.8590 7.6328

JOB |

Energies

Energy Value Units
SCF Done: -1506.65851274 Eh
Zero-point correction 0.415944 Eh
Thermal correction to Energy 0.445304 Eh
Thermal correction to Enthalpy 0.446248 Eh
Thermal correction to Gibbs Free Energy 0.353599 Eh
Sum of electronic and zero-point Energies -1506.242568 Eh
Sum of electronic and thermal Energies -1506.213209 Eh
Sum of electronic and thermal Enthalpies -1506.212265 Eh
Sum of electronic and thermal Free Energies -1506.304913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0323 0.0773 -4.6985 7.6466

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7703 -154.6860 -188.1617 8.7210 -27.1687 2.6721

Report data Creative Commons License
This HTML file Creative Commons License