GENERAL INFO

Title: 000030094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 1 O 9
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: -1622.33241532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1729 -2.7193 -0.8527 7.7183

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9434 -168.9149 -194.1895 -2.0538 -10.4516 5.9759

JOB |

Energies

Energy Value Units
SCF Done: -1622.33249190 Eh
Zero-point correction 0.473982 Eh
Thermal correction to Energy 0.503691 Eh
Thermal correction to Enthalpy 0.504636 Eh
Thermal correction to Gibbs Free Energy 0.412169 Eh
Sum of electronic and zero-point Energies -1621.858509 Eh
Sum of electronic and thermal Energies -1621.828800 Eh
Sum of electronic and thermal Enthalpies -1621.827856 Eh
Sum of electronic and thermal Free Energies -1621.920323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4235 -1.9311 0.8529 7.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7670 -171.5786 -190.8495 -2.5960 -9.2432 -10.1437

Report data Creative Commons License
This HTML file Creative Commons License