GENERAL INFO

Title: 000270895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172415
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: -1176.51545712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4901 1.5740 -4.3445 5.2490

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8224 -159.8192 -147.8746 -28.1205 -6.2816 9.7692

JOB |

Energies

Energy Value Units
SCF Done: -1176.51527562 Eh
Zero-point correction 0.382559 Eh
Thermal correction to Energy 0.405813 Eh
Thermal correction to Enthalpy 0.406757 Eh
Thermal correction to Gibbs Free Energy 0.327162 Eh
Sum of electronic and zero-point Energies -1176.132717 Eh
Sum of electronic and thermal Energies -1176.109463 Eh
Sum of electronic and thermal Enthalpies -1176.108519 Eh
Sum of electronic and thermal Free Energies -1176.188114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4553 -3.9637 -2.4110 5.2491

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1618 -144.7567 -163.8949 -12.5614 25.8571 -5.6511

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