GENERAL INFO

Title: 000063744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 4 O 1
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: -837.416103868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0186 6.4348 -1.1622 8.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4468 -121.5551 -110.9965 -17.8269 -0.6939 2.6344

JOB |

Energies

Energy Value Units
SCF Done: -837.415969670 Eh
Zero-point correction 0.305164 Eh
Thermal correction to Energy 0.321628 Eh
Thermal correction to Enthalpy 0.322572 Eh
Thermal correction to Gibbs Free Energy 0.260175 Eh
Sum of electronic and zero-point Energies -837.110806 Eh
Sum of electronic and thermal Energies -837.094342 Eh
Sum of electronic and thermal Enthalpies -837.093398 Eh
Sum of electronic and thermal Free Energies -837.155795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3721 6.0070 -1.5158 8.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6911 -119.0077 -111.2425 -18.9751 0.5309 3.6061

Report data Creative Commons License
This HTML file Creative Commons License