GENERAL INFO

Title: 000012555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -975.953996374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0328 0.8037 -0.1951 0.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8059 -134.2759 -132.8065 -2.9808 1.0867 -0.5807

JOB |

Energies

Energy Value Units
SCF Done: -975.953994862 Eh
Zero-point correction 0.381737 Eh
Thermal correction to Energy 0.403561 Eh
Thermal correction to Enthalpy 0.404505 Eh
Thermal correction to Gibbs Free Energy 0.326398 Eh
Sum of electronic and zero-point Energies -975.572258 Eh
Sum of electronic and thermal Energies -975.550434 Eh
Sum of electronic and thermal Enthalpies -975.549490 Eh
Sum of electronic and thermal Free Energies -975.627597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0255 -0.8089 0.1727 0.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7947 -134.4528 -132.7599 2.4823 -1.6693 -0.6549

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