GENERAL INFO

Title: 000258886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N4O4
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: -1373.29011482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0416 3.4404 2.0879 4.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.3254 -172.8790 -180.3384 -19.5936 33.6953 6.8480

JOB |

Energies

Energy Value Units
SCF Done: -1373.29011757 Eh
Zero-point correction 0.474918 Eh
Thermal correction to Energy 0.504169 Eh
Thermal correction to Enthalpy 0.505113 Eh
Thermal correction to Gibbs Free Energy 0.409348 Eh
Sum of electronic and zero-point Energies -1372.815200 Eh
Sum of electronic and thermal Energies -1372.785949 Eh
Sum of electronic and thermal Enthalpies -1372.785005 Eh
Sum of electronic and thermal Free Energies -1372.880769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0427 -4.0241 -0.0009 4.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5187 -169.6267 -185.2164 0.7785 -37.2214 0.1494

Report data Creative Commons License
This HTML file Creative Commons License