GENERAL INFO

Title: 000147776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1024.25174052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8421 2.1212 0.1051 6.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
105.4239 -98.4573 -148.9000 -25.0364 0.5526 0.8162

JOB |

Energies

Energy Value Units
SCF Done: -1024.25175475 Eh
Zero-point correction 0.344433 Eh
Thermal correction to Energy 0.366375 Eh
Thermal correction to Enthalpy 0.367319 Eh
Thermal correction to Gibbs Free Energy 0.291240 Eh
Sum of electronic and zero-point Energies -1023.907322 Eh
Sum of electronic and thermal Energies -1023.885380 Eh
Sum of electronic and thermal Enthalpies -1023.884436 Eh
Sum of electronic and thermal Free Energies -1023.960515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4942 -2.2507 -0.0012 6.8732

Quadrupole moment

XX YY ZZ XY XZ YZ
108.0339 -99.2568 -148.9177 20.9867 0.0055 -0.0085

Report data Creative Commons License
This HTML file Creative Commons License