GENERAL INFO

Title: 000131584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75128
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: -1066.27987522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0923 -3.3468 0.3818 3.9654

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1081 -138.3418 -134.0646 20.0894 -8.0708 1.5385

JOB |

Energies

Energy Value Units
SCF Done: -1066.27989182 Eh
Zero-point correction 0.368530 Eh
Thermal correction to Energy 0.391283 Eh
Thermal correction to Enthalpy 0.392228 Eh
Thermal correction to Gibbs Free Energy 0.313353 Eh
Sum of electronic and zero-point Energies -1065.911362 Eh
Sum of electronic and thermal Energies -1065.888608 Eh
Sum of electronic and thermal Enthalpies -1065.887664 Eh
Sum of electronic and thermal Free Energies -1065.966539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0478 -3.3906 -0.1899 3.9656

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1669 -137.5168 -134.2702 -20.4846 -7.6006 -1.6675

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