GENERAL INFO

Title: 000230749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140546
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: -1051.15073727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0185 -5.0033 0.5388 5.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3630 -133.0417 -144.3915 16.0575 3.7851 -4.1566

JOB |

Energies

Energy Value Units
SCF Done: -1051.15070480 Eh
Zero-point correction 0.388042 Eh
Thermal correction to Energy 0.410730 Eh
Thermal correction to Enthalpy 0.411674 Eh
Thermal correction to Gibbs Free Energy 0.333709 Eh
Sum of electronic and zero-point Energies -1050.762663 Eh
Sum of electronic and thermal Energies -1050.739975 Eh
Sum of electronic and thermal Enthalpies -1050.739031 Eh
Sum of electronic and thermal Free Energies -1050.816995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1074 5.0186 -0.3550 5.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0675 -132.1811 -144.7738 -15.6097 -4.4263 -3.5699

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