GENERAL INFO

Title: 000027389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 4 O 2
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: -953.001260340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2857 -0.5859 -1.0602 4.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1804 -136.1387 -122.9535 -14.8928 -5.5722 1.4330

JOB |

Energies

Energy Value Units
SCF Done: -953.001213130 Eh
Zero-point correction 0.359259 Eh
Thermal correction to Energy 0.380050 Eh
Thermal correction to Enthalpy 0.380994 Eh
Thermal correction to Gibbs Free Energy 0.303688 Eh
Sum of electronic and zero-point Energies -952.641954 Eh
Sum of electronic and thermal Energies -952.621163 Eh
Sum of electronic and thermal Enthalpies -952.620219 Eh
Sum of electronic and thermal Free Energies -952.697525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3259 -1.0548 -0.0660 4.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1136 -123.2943 -134.8369 11.5192 11.8490 -2.8862

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