GENERAL INFO

Title: 000094846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 6
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: -948.844247082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.5392 -0.0015 1.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4997 -119.3667 -134.7705 -0.0048 2.8802 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -948.844249617 Eh
Zero-point correction 0.337902 Eh
Thermal correction to Energy 0.360310 Eh
Thermal correction to Enthalpy 0.361254 Eh
Thermal correction to Gibbs Free Energy 0.283326 Eh
Sum of electronic and zero-point Energies -948.506348 Eh
Sum of electronic and thermal Energies -948.483940 Eh
Sum of electronic and thermal Enthalpies -948.482996 Eh
Sum of electronic and thermal Free Energies -948.560923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.5392 0.0020 1.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4311 -118.8791 -134.8388 0.0046 -1.3870 0.0035

Report data Creative Commons License
This HTML file Creative Commons License