GENERAL INFO

Title: 000212789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125199
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: -1176.48656677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5283 -2.0587 -0.5208 7.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.7384 -149.1612 -136.1882 -8.1350 2.8405 10.9190

JOB |

Energies

Energy Value Units
SCF Done: -1176.48642581 Eh
Zero-point correction 0.387145 Eh
Thermal correction to Energy 0.409214 Eh
Thermal correction to Enthalpy 0.410158 Eh
Thermal correction to Gibbs Free Energy 0.333695 Eh
Sum of electronic and zero-point Energies -1176.099281 Eh
Sum of electronic and thermal Energies -1176.077212 Eh
Sum of electronic and thermal Enthalpies -1176.076268 Eh
Sum of electronic and thermal Free Energies -1176.152731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8133 -3.8005 -0.5676 7.8223

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2225 -141.6985 -153.4819 -26.6580 -7.0376 2.9236

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