GENERAL INFO

Title: 000023602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 3 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -976.379071715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5012 3.2834 -0.1083 3.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
8.4677 -111.8152 -137.6950 -5.2606 -0.7961 -2.0822

JOB |

Energies

Energy Value Units
SCF Done: -976.379054751 Eh
Zero-point correction 0.394172 Eh
Thermal correction to Energy 0.416757 Eh
Thermal correction to Enthalpy 0.417701 Eh
Thermal correction to Gibbs Free Energy 0.342682 Eh
Sum of electronic and zero-point Energies -975.984882 Eh
Sum of electronic and thermal Energies -975.962298 Eh
Sum of electronic and thermal Enthalpies -975.961354 Eh
Sum of electronic and thermal Free Energies -976.036373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8156 3.0445 -0.0578 3.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
8.6896 -112.0496 -137.7827 -5.0132 1.8244 -1.3762

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