GENERAL INFO

Title: 000270970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25N3O2
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: -1052.37247126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6165 2.3523 -2.2421 3.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8864 -143.0222 -144.3961 10.0751 24.1141 -8.8744

JOB |

Energies

Energy Value Units
SCF Done: -1052.37245041 Eh
Zero-point correction 0.409979 Eh
Thermal correction to Energy 0.431913 Eh
Thermal correction to Enthalpy 0.432858 Eh
Thermal correction to Gibbs Free Energy 0.355927 Eh
Sum of electronic and zero-point Energies -1051.962471 Eh
Sum of electronic and thermal Energies -1051.940537 Eh
Sum of electronic and thermal Enthalpies -1051.939593 Eh
Sum of electronic and thermal Free Energies -1052.016523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1708 -2.1550 -1.9529 3.6291

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7088 -140.5870 -151.2329 13.4260 -17.0393 8.1543

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