GENERAL INFO

Title: 000032515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -862.749829982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4279 -0.0161 -0.1891 4.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8703 -131.9828 -117.1082 -0.2751 -1.8223 -3.5343

JOB |

Energies

Energy Value Units
SCF Done: -862.749796337 Eh
Zero-point correction 0.368464 Eh
Thermal correction to Energy 0.389819 Eh
Thermal correction to Enthalpy 0.390763 Eh
Thermal correction to Gibbs Free Energy 0.317100 Eh
Sum of electronic and zero-point Energies -862.381332 Eh
Sum of electronic and thermal Energies -862.359978 Eh
Sum of electronic and thermal Enthalpies -862.359033 Eh
Sum of electronic and thermal Free Energies -862.432697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4293 -0.1418 -0.0165 4.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6173 -116.3377 -132.7848 1.2769 0.0512 0.0066

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