GENERAL INFO

Title: 000214346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23N3O3
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: -1126.34708926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3962 1.5279 -1.3758 7.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7361 -131.1637 -153.9773 7.5997 -0.6910 4.9766

JOB |

Energies

Energy Value Units
SCF Done: -1126.34706441 Eh
Zero-point correction 0.392845 Eh
Thermal correction to Energy 0.415245 Eh
Thermal correction to Enthalpy 0.416189 Eh
Thermal correction to Gibbs Free Energy 0.340849 Eh
Sum of electronic and zero-point Energies -1125.954219 Eh
Sum of electronic and thermal Energies -1125.931819 Eh
Sum of electronic and thermal Enthalpies -1125.930875 Eh
Sum of electronic and thermal Free Energies -1126.006216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5289 -0.7335 -1.3075 7.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1180 -136.4175 -151.8852 8.1394 -4.9826 -8.0430

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