GENERAL INFO

Title: 000264678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N7
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: -1080.32177020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2806 8.5016 4.0492 9.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0660 -155.0513 -149.9390 -0.3371 5.8488 -10.9263

JOB |

Energies

Energy Value Units
SCF Done: -1080.32176323 Eh
Zero-point correction 0.373847 Eh
Thermal correction to Energy 0.394850 Eh
Thermal correction to Enthalpy 0.395794 Eh
Thermal correction to Gibbs Free Energy 0.322448 Eh
Sum of electronic and zero-point Energies -1079.947916 Eh
Sum of electronic and thermal Energies -1079.926913 Eh
Sum of electronic and thermal Enthalpies -1079.925969 Eh
Sum of electronic and thermal Free Energies -1079.999315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1228 9.1803 1.7945 9.4212

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9488 -161.4997 -144.6164 -3.5189 4.0175 -6.9191

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