GENERAL INFO

Title: 000297876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N4O2
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: -1067.17176295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4012 -0.9300 -1.5649 3.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9061 -140.0470 -138.8742 9.5738 -13.3477 -4.6988

JOB |

Energies

Energy Value Units
SCF Done: -1067.17175323 Eh
Zero-point correction 0.374776 Eh
Thermal correction to Energy 0.398313 Eh
Thermal correction to Enthalpy 0.399257 Eh
Thermal correction to Gibbs Free Energy 0.315613 Eh
Sum of electronic and zero-point Energies -1066.796977 Eh
Sum of electronic and thermal Energies -1066.773441 Eh
Sum of electronic and thermal Enthalpies -1066.772496 Eh
Sum of electronic and thermal Free Energies -1066.856140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4004 0.0393 -1.8213 3.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6803 -134.3270 -142.1266 11.8083 -8.1843 -4.0668

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