GENERAL INFO

Title: 000289490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183363
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: -1025.10801469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2902 -2.0423 -0.9239 3.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7540 -114.8780 -137.3154 7.1793 -3.4592 7.1951

JOB |

Energies

Energy Value Units
SCF Done: -1025.10793357 Eh
Zero-point correction 0.354383 Eh
Thermal correction to Energy 0.375145 Eh
Thermal correction to Enthalpy 0.376089 Eh
Thermal correction to Gibbs Free Energy 0.301789 Eh
Sum of electronic and zero-point Energies -1024.753550 Eh
Sum of electronic and thermal Energies -1024.732789 Eh
Sum of electronic and thermal Enthalpies -1024.731845 Eh
Sum of electronic and thermal Free Energies -1024.806144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2288 2.7307 -1.1396 3.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0566 -121.4138 -136.7299 12.8716 2.8534 -5.5278

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