GENERAL INFO

Title: 000208809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1051.12690429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0516 -1.0227 0.4436 5.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1746 -138.2743 -140.9982 6.5581 8.1553 2.3690

JOB |

Energies

Energy Value Units
SCF Done: -1051.12688453 Eh
Zero-point correction 0.389073 Eh
Thermal correction to Energy 0.409559 Eh
Thermal correction to Enthalpy 0.410503 Eh
Thermal correction to Gibbs Free Energy 0.338402 Eh
Sum of electronic and zero-point Energies -1050.737812 Eh
Sum of electronic and thermal Energies -1050.717326 Eh
Sum of electronic and thermal Enthalpies -1050.716382 Eh
Sum of electronic and thermal Free Energies -1050.788483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0626 -0.7677 0.7347 5.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3109 -137.0383 -141.3605 7.2762 6.8976 2.1854

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