GENERAL INFO

Title: 000063723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -952.754947988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8375 -4.4581 1.9312 8.3878

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4435 -123.8628 -133.2021 -10.7919 6.9485 -5.9477

JOB |

Energies

Energy Value Units
SCF Done: -952.754932493 Eh
Zero-point correction 0.342962 Eh
Thermal correction to Energy 0.363024 Eh
Thermal correction to Enthalpy 0.363968 Eh
Thermal correction to Gibbs Free Energy 0.292435 Eh
Sum of electronic and zero-point Energies -952.411971 Eh
Sum of electronic and thermal Energies -952.391909 Eh
Sum of electronic and thermal Enthalpies -952.390964 Eh
Sum of electronic and thermal Free Energies -952.462498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1681 -3.9303 -1.8766 8.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4645 -122.5799 -133.3941 11.0532 6.6544 6.1818

Report data Creative Commons License
This HTML file Creative Commons License