GENERAL INFO

Title: 000209547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122870
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: -1051.13542999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3898 -1.1421 4.9190 5.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6805 -136.7819 -138.2513 -12.3644 17.1618 -2.4810

JOB |

Energies

Energy Value Units
SCF Done: -1051.13536415 Eh
Zero-point correction 0.387762 Eh
Thermal correction to Energy 0.410297 Eh
Thermal correction to Enthalpy 0.411241 Eh
Thermal correction to Gibbs Free Energy 0.330666 Eh
Sum of electronic and zero-point Energies -1050.747602 Eh
Sum of electronic and thermal Energies -1050.725067 Eh
Sum of electronic and thermal Enthalpies -1050.724123 Eh
Sum of electronic and thermal Free Energies -1050.804698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4898 3.2927 -3.7911 5.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0441 -134.1990 -140.2540 18.4801 -9.3053 -1.3824

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