GENERAL INFO

Title: 000036037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 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: -823.516083044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1627 -0.5187 0.3413 0.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3163 -116.8222 -116.6598 -1.3771 12.8652 7.3947

JOB |

Energies

Energy Value Units
SCF Done: -823.516114466 Eh
Zero-point correction 0.345647 Eh
Thermal correction to Energy 0.364305 Eh
Thermal correction to Enthalpy 0.365249 Eh
Thermal correction to Gibbs Free Energy 0.297963 Eh
Sum of electronic and zero-point Energies -823.170467 Eh
Sum of electronic and thermal Energies -823.151810 Eh
Sum of electronic and thermal Enthalpies -823.150865 Eh
Sum of electronic and thermal Free Energies -823.218151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1597 -0.5012 0.3687 0.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3307 -116.0934 -117.3967 -0.8289 13.0312 7.3393

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