GENERAL INFO

Title: 000263994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N12
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: -1199.69092386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.0116 0.0001 3.0116

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4999 -134.0872 -159.1261 -0.0041 0.7715 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1199.69089620 Eh
Zero-point correction 0.338907 Eh
Thermal correction to Energy 0.362759 Eh
Thermal correction to Enthalpy 0.363703 Eh
Thermal correction to Gibbs Free Energy 0.282037 Eh
Sum of electronic and zero-point Energies -1199.351989 Eh
Sum of electronic and thermal Energies -1199.328137 Eh
Sum of electronic and thermal Enthalpies -1199.327193 Eh
Sum of electronic and thermal Free Energies -1199.408859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -3.0116 -0.0006 3.0116

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5361 -134.3363 -159.1006 0.0035 1.1244 0.0018

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