GENERAL INFO

Title: 000288107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N4
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: -877.512571819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.5803 -0.0017 0.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5432 -112.0625 -133.2962 -0.0295 -0.2751 0.0830

JOB |

Energies

Energy Value Units
SCF Done: -877.512572870 Eh
Zero-point correction 0.334579 Eh
Thermal correction to Energy 0.354956 Eh
Thermal correction to Enthalpy 0.355900 Eh
Thermal correction to Gibbs Free Energy 0.285231 Eh
Sum of electronic and zero-point Energies -877.177994 Eh
Sum of electronic and thermal Energies -877.157617 Eh
Sum of electronic and thermal Enthalpies -877.156673 Eh
Sum of electronic and thermal Free Energies -877.227342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5803 0.0004 0.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5429 -111.9955 -133.2970 0.0001 -0.2066 0.0000

Report data Creative Commons License
This HTML file Creative Commons License