GENERAL INFO

Title: 000173886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 4 O 2
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: -912.562444419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7610 -2.1462 -0.1287 3.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2745 -111.5088 -117.9361 11.3924 -6.8963 -1.6448

JOB |

Energies

Energy Value Units
SCF Done: -912.562459155 Eh
Zero-point correction 0.306154 Eh
Thermal correction to Energy 0.326007 Eh
Thermal correction to Enthalpy 0.326952 Eh
Thermal correction to Gibbs Free Energy 0.256989 Eh
Sum of electronic and zero-point Energies -912.256305 Eh
Sum of electronic and thermal Energies -912.236452 Eh
Sum of electronic and thermal Enthalpies -912.235508 Eh
Sum of electronic and thermal Free Energies -912.305470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7991 2.0918 -0.1910 3.4996

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0148 -112.2466 -118.4022 11.5959 6.7912 1.2072

Report data Creative Commons License
This HTML file Creative Commons License