GENERAL INFO

Title: 000250303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H26N6O3
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: -1520.33748616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0905 3.5915 -0.0002 3.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2879 -138.0169 -210.2003 -2.6128 -0.0002 -0.0090

JOB |

Energies

Energy Value Units
SCF Done: -1520.33749769 Eh
Zero-point correction 0.468786 Eh
Thermal correction to Energy 0.501355 Eh
Thermal correction to Enthalpy 0.502300 Eh
Thermal correction to Gibbs Free Energy 0.399208 Eh
Sum of electronic and zero-point Energies -1519.868711 Eh
Sum of electronic and thermal Energies -1519.836142 Eh
Sum of electronic and thermal Enthalpies -1519.835198 Eh
Sum of electronic and thermal Free Energies -1519.938290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2483 3.5841 -0.0002 3.5927

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0744 -138.3107 -210.2002 -2.2158 0.0004 -0.0108

Report data Creative Commons License
This HTML file Creative Commons License