GENERAL INFO

Title: 000089625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 3
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: -900.798706820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9336 -1.3550 -2.1396 3.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7618 -128.6968 -119.5788 -0.2774 2.6961 1.2849

JOB |

Energies

Energy Value Units
SCF Done: -900.798750348 Eh
Zero-point correction 0.376728 Eh
Thermal correction to Energy 0.397416 Eh
Thermal correction to Enthalpy 0.398361 Eh
Thermal correction to Gibbs Free Energy 0.325631 Eh
Sum of electronic and zero-point Energies -900.422023 Eh
Sum of electronic and thermal Energies -900.401334 Eh
Sum of electronic and thermal Enthalpies -900.400390 Eh
Sum of electronic and thermal Free Energies -900.473120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9861 1.1809 2.1936 3.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5911 -128.5358 -119.4365 1.0282 -2.4104 1.0721

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