GENERAL INFO

Title: 000240561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N6
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: -1025.00845499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0098 0.0000 0.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2125 -133.1337 -136.2804 -0.0011 -5.5481 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1025.00848569 Eh
Zero-point correction 0.352369 Eh
Thermal correction to Energy 0.374910 Eh
Thermal correction to Enthalpy 0.375855 Eh
Thermal correction to Gibbs Free Energy 0.295454 Eh
Sum of electronic and zero-point Energies -1024.656117 Eh
Sum of electronic and thermal Energies -1024.633575 Eh
Sum of electronic and thermal Enthalpies -1024.632631 Eh
Sum of electronic and thermal Free Energies -1024.713032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0096 0.0000 0.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6358 -133.1340 -136.8565 -0.0002 4.3485 0.0028

Report data Creative Commons License
This HTML file Creative Commons License