GENERAL INFO

Title: 000218468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23N3O2
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: -1051.19011086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6912 6.1257 0.0807 6.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5757 -137.9252 -138.9407 -5.0678 1.6872 -1.8012

JOB |

Energies

Energy Value Units
SCF Done: -1051.19013157 Eh
Zero-point correction 0.385338 Eh
Thermal correction to Energy 0.409288 Eh
Thermal correction to Enthalpy 0.410232 Eh
Thermal correction to Gibbs Free Energy 0.330944 Eh
Sum of electronic and zero-point Energies -1050.804794 Eh
Sum of electronic and thermal Energies -1050.780844 Eh
Sum of electronic and thermal Enthalpies -1050.779899 Eh
Sum of electronic and thermal Free Energies -1050.859188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6222 -6.0733 1.0039 6.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9232 -137.8172 -139.6029 -6.0072 -0.9221 2.0824

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