GENERAL INFO

Title: 000207513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 6 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1063.34962895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7862 2.6367 0.1019 3.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7192 -129.2660 -135.7042 -11.2004 -5.4562 -15.2358

JOB |

Energies

Energy Value Units
SCF Done: -1063.34970622 Eh
Zero-point correction 0.379325 Eh
Thermal correction to Energy 0.400247 Eh
Thermal correction to Enthalpy 0.401191 Eh
Thermal correction to Gibbs Free Energy 0.324919 Eh
Sum of electronic and zero-point Energies -1062.970382 Eh
Sum of electronic and thermal Energies -1062.949460 Eh
Sum of electronic and thermal Enthalpies -1062.948516 Eh
Sum of electronic and thermal Free Energies -1063.024788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9265 2.4759 -0.1791 3.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4433 -124.0277 -138.4561 10.3966 -6.7223 12.2784

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