GENERAL INFO

Title: 000283010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N4
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: -841.974855834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0800 0.8519 -1.5930 3.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9501 -119.5568 -118.7725 6.4410 4.2744 -2.7525

JOB |

Energies

Energy Value Units
SCF Done: -841.974846726 Eh
Zero-point correction 0.377314 Eh
Thermal correction to Energy 0.397956 Eh
Thermal correction to Enthalpy 0.398901 Eh
Thermal correction to Gibbs Free Energy 0.326022 Eh
Sum of electronic and zero-point Energies -841.597533 Eh
Sum of electronic and thermal Energies -841.576890 Eh
Sum of electronic and thermal Enthalpies -841.575946 Eh
Sum of electronic and thermal Free Energies -841.648825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9939 -1.9203 -0.3167 3.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6636 -116.6753 -122.3747 0.9414 -7.2082 0.6003

Report data Creative Commons License
This HTML file Creative Commons License