GENERAL INFO

Title: 000206379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124063
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: -1052.35626445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8557 -1.5509 -0.0769 5.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8075 -138.3475 -137.1340 15.5802 -1.3555 -0.9087

JOB |

Energies

Energy Value Units
SCF Done: -1052.35626866 Eh
Zero-point correction 0.408806 Eh
Thermal correction to Energy 0.432433 Eh
Thermal correction to Enthalpy 0.433377 Eh
Thermal correction to Gibbs Free Energy 0.352505 Eh
Sum of electronic and zero-point Energies -1051.947463 Eh
Sum of electronic and thermal Energies -1051.923836 Eh
Sum of electronic and thermal Enthalpies -1051.922892 Eh
Sum of electronic and thermal Free Energies -1052.003764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8119 1.6367 0.3952 5.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0592 -137.1932 -137.5087 -15.0540 -1.1354 -0.9763

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