GENERAL INFO

Title: 000212800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N6O2
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: -1176.49415354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8614 3.1565 1.5548 5.2241

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9866 -151.2524 -156.5841 10.1890 12.1360 -5.5937

JOB |

Energies

Energy Value Units
SCF Done: -1176.49402613 Eh
Zero-point correction 0.386668 Eh
Thermal correction to Energy 0.409690 Eh
Thermal correction to Enthalpy 0.410634 Eh
Thermal correction to Gibbs Free Energy 0.331547 Eh
Sum of electronic and zero-point Energies -1176.107358 Eh
Sum of electronic and thermal Energies -1176.084336 Eh
Sum of electronic and thermal Enthalpies -1176.083392 Eh
Sum of electronic and thermal Free Energies -1176.162479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9868 -3.2782 -0.8047 5.2238

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4802 -155.8293 -153.6603 -10.3395 -9.5789 -6.6385

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