GENERAL INFO

Title: 000218507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21N3O
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: -974.785920395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3495 1.4952 -0.2915 3.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8904 -121.3472 -131.6492 10.0463 -1.5380 3.4616

JOB |

Energies

Energy Value Units
SCF Done: -974.785912226 Eh
Zero-point correction 0.360678 Eh
Thermal correction to Energy 0.381375 Eh
Thermal correction to Enthalpy 0.382320 Eh
Thermal correction to Gibbs Free Energy 0.311044 Eh
Sum of electronic and zero-point Energies -974.425234 Eh
Sum of electronic and thermal Energies -974.404537 Eh
Sum of electronic and thermal Enthalpies -974.403593 Eh
Sum of electronic and thermal Free Energies -974.474868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3584 1.4863 -0.2294 3.6798

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7781 -121.4701 -131.5402 10.1625 -1.5114 3.4674

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