GENERAL INFO

Title: 000188229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 28 N 4 O 3
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: -1412.33388751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0188 -9.8446 0.1747 9.8461

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6734 -210.5692 -186.8239 -0.2210 0.8560 0.4185

JOB |

Energies

Energy Value Units
SCF Done: -1412.33388747 Eh
Zero-point correction 0.490539 Eh
Thermal correction to Energy 0.519165 Eh
Thermal correction to Enthalpy 0.520109 Eh
Thermal correction to Gibbs Free Energy 0.426466 Eh
Sum of electronic and zero-point Energies -1411.843349 Eh
Sum of electronic and thermal Energies -1411.814723 Eh
Sum of electronic and thermal Enthalpies -1411.813779 Eh
Sum of electronic and thermal Free Energies -1411.907421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -9.8462 -0.0055 9.8462

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6946 -203.1463 -186.7948 -0.0192 1.8293 -0.0379

Report data Creative Commons License
This HTML file Creative Commons License