GENERAL INFO

Title: 000203482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1029.05291285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2698 -2.7374 4.0630 4.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2078 -137.0579 -132.7737 7.8110 -22.3844 7.6166

JOB |

Energies

Energy Value Units
SCF Done: -1029.05277045 Eh
Zero-point correction 0.369205 Eh
Thermal correction to Energy 0.390421 Eh
Thermal correction to Enthalpy 0.391365 Eh
Thermal correction to Gibbs Free Energy 0.318940 Eh
Sum of electronic and zero-point Energies -1028.683566 Eh
Sum of electronic and thermal Energies -1028.662350 Eh
Sum of electronic and thermal Enthalpies -1028.661406 Eh
Sum of electronic and thermal Free Energies -1028.733831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0957 -4.8128 -0.9501 4.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9156 -143.0806 -128.5739 -21.8954 -10.9654 0.6545

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