GENERAL INFO

Title: 000293626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N4
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: -839.566097759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4949 0.0871 -0.3742 6.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9222 -129.1333 -122.4394 -1.7093 -2.4347 -0.4102

JOB |

Energies

Energy Value Units
SCF Done: -839.566055558 Eh
Zero-point correction 0.333037 Eh
Thermal correction to Energy 0.351653 Eh
Thermal correction to Enthalpy 0.352597 Eh
Thermal correction to Gibbs Free Energy 0.283874 Eh
Sum of electronic and zero-point Energies -839.233019 Eh
Sum of electronic and thermal Energies -839.214403 Eh
Sum of electronic and thermal Enthalpies -839.213459 Eh
Sum of electronic and thermal Free Energies -839.282181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4843 -0.4488 -0.2857 6.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1951 -128.6656 -122.7324 -1.1728 2.6113 1.4481

Report data Creative Commons License
This HTML file Creative Commons License