GENERAL INFO

Title: 000212092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23N3O2
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: -1051.10987272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6381 -1.0427 -0.5316 3.8217

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3563 -140.1477 -143.1343 2.6166 -8.8772 4.4852

JOB |

Energies

Energy Value Units
SCF Done: -1051.10993641 Eh
Zero-point correction 0.387105 Eh
Thermal correction to Energy 0.410126 Eh
Thermal correction to Enthalpy 0.411071 Eh
Thermal correction to Gibbs Free Energy 0.331357 Eh
Sum of electronic and zero-point Energies -1050.722831 Eh
Sum of electronic and thermal Energies -1050.699810 Eh
Sum of electronic and thermal Enthalpies -1050.698866 Eh
Sum of electronic and thermal Free Energies -1050.778579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7156 0.7423 -0.4998 3.8219

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2494 -140.8100 -142.2936 3.0870 8.2168 -5.3053

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