GENERAL INFO

Title: 000251554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20N4O2
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: -1180.13463378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0756 -0.2352 -3.6824 3.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3313 -149.8037 -154.7469 0.3694 -0.1465 -0.5168

JOB |

Energies

Energy Value Units
SCF Done: -1180.13462320 Eh
Zero-point correction 0.367983 Eh
Thermal correction to Energy 0.391689 Eh
Thermal correction to Enthalpy 0.392633 Eh
Thermal correction to Gibbs Free Energy 0.312246 Eh
Sum of electronic and zero-point Energies -1179.766640 Eh
Sum of electronic and thermal Energies -1179.742935 Eh
Sum of electronic and thermal Enthalpies -1179.741990 Eh
Sum of electronic and thermal Free Energies -1179.822377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0901 0.0951 3.6883 3.6907

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3298 -149.7527 -155.1776 -0.3825 -0.1071 0.0521

Report data Creative Commons License
This HTML file Creative Commons License