GENERAL INFO

Title: 000001278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 4 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1145.80540806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.8690 12.8422 1.5043 28.0295

Quadrupole moment

XX YY ZZ XY XZ YZ
37.7715 -106.0583 -147.9273 87.0882 29.5480 9.2474

JOB |

Energies

Energy Value Units
SCF Done: -1145.80533821 Eh
Zero-point correction 0.430095 Eh
Thermal correction to Energy 0.454046 Eh
Thermal correction to Enthalpy 0.454991 Eh
Thermal correction to Gibbs Free Energy 0.372477 Eh
Sum of electronic and zero-point Energies -1145.375243 Eh
Sum of electronic and thermal Energies -1145.351292 Eh
Sum of electronic and thermal Enthalpies -1145.350348 Eh
Sum of electronic and thermal Free Energies -1145.432862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-26.5796 8.3398 -1.8683 27.9199

Quadrupole moment

XX YY ZZ XY XZ YZ
63.0272 -131.6466 -148.8815 -54.2501 31.7657 -5.7755

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