GENERAL INFO

Title: 000159603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96510
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: -1029.14405387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6936 2.0635 1.2996 5.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4232 -128.0099 -138.4705 -1.2667 4.7198 12.3834

JOB |

Energies

Energy Value Units
SCF Done: -1029.14397744 Eh
Zero-point correction 0.368212 Eh
Thermal correction to Energy 0.390689 Eh
Thermal correction to Enthalpy 0.391633 Eh
Thermal correction to Gibbs Free Energy 0.316576 Eh
Sum of electronic and zero-point Energies -1028.775766 Eh
Sum of electronic and thermal Energies -1028.753289 Eh
Sum of electronic and thermal Enthalpies -1028.752344 Eh
Sum of electronic and thermal Free Energies -1028.827402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0296 1.4634 -0.7384 5.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3312 -122.7098 -143.6108 -1.1150 3.0304 -9.1987

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