GENERAL INFO

Title: 000289218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21N3O2
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: -1049.95149887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5978 3.4081 0.5194 4.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1816 -143.0807 -143.8587 18.5691 2.0064 1.2173

JOB |

Energies

Energy Value Units
SCF Done: -1049.95151222 Eh
Zero-point correction 0.364708 Eh
Thermal correction to Energy 0.386045 Eh
Thermal correction to Enthalpy 0.386989 Eh
Thermal correction to Gibbs Free Energy 0.312674 Eh
Sum of electronic and zero-point Energies -1049.586804 Eh
Sum of electronic and thermal Energies -1049.565467 Eh
Sum of electronic and thermal Enthalpies -1049.564523 Eh
Sum of electronic and thermal Free Energies -1049.638838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5784 3.4588 -0.2434 4.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4053 -142.5570 -144.0492 -18.0803 0.7041 -1.2837

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