GENERAL INFO

Title: 000185645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 4 O 3
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: -1066.25807872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7366 -3.5835 -0.6324 5.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5136 -139.9938 -134.7672 -6.6300 3.3505 -6.4985

JOB |

Energies

Energy Value Units
SCF Done: -1066.25807012 Eh
Zero-point correction 0.367009 Eh
Thermal correction to Energy 0.390625 Eh
Thermal correction to Enthalpy 0.391569 Eh
Thermal correction to Gibbs Free Energy 0.310741 Eh
Sum of electronic and zero-point Energies -1065.891061 Eh
Sum of electronic and thermal Energies -1065.867445 Eh
Sum of electronic and thermal Enthalpies -1065.866501 Eh
Sum of electronic and thermal Free Energies -1065.947329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5875 -0.8988 -2.3129 5.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4277 -135.5576 -141.5343 -2.2367 1.7371 -4.0908

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