GENERAL INFO

Title: 000297844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25N3O6
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: -1467.14555746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4444 -1.4381 1.0706 3.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2117 -177.0405 -183.9265 14.4840 -1.5466 3.0699

JOB |

Energies

Energy Value Units
SCF Done: -1467.14550145 Eh
Zero-point correction 0.442770 Eh
Thermal correction to Energy 0.473247 Eh
Thermal correction to Enthalpy 0.474191 Eh
Thermal correction to Gibbs Free Energy 0.374087 Eh
Sum of electronic and zero-point Energies -1466.702732 Eh
Sum of electronic and thermal Energies -1466.672254 Eh
Sum of electronic and thermal Enthalpies -1466.671310 Eh
Sum of electronic and thermal Free Energies -1466.771414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2598 1.7067 -1.2386 3.8824

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6479 -178.8746 -183.7266 -12.6241 -0.8295 4.0625

Report data Creative Commons License
This HTML file Creative Commons License