GENERAL INFO

Title: 000209133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123073
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1028.65085039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0343 -0.1195 -3.1733 3.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
176.8181 -111.1297 -112.4841 -33.7802 1.1117 0.0854

JOB |

Energies

Energy Value Units
SCF Done: -1028.65088945 Eh
Zero-point correction 0.374215 Eh
Thermal correction to Energy 0.396652 Eh
Thermal correction to Enthalpy 0.397597 Eh
Thermal correction to Gibbs Free Energy 0.317054 Eh
Sum of electronic and zero-point Energies -1028.276674 Eh
Sum of electronic and thermal Energies -1028.254237 Eh
Sum of electronic and thermal Enthalpies -1028.253293 Eh
Sum of electronic and thermal Free Energies -1028.333836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0411 -0.0151 2.1267 2.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
172.0009 -106.3152 -113.0594 50.0633 0.2919 -0.0992

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