GENERAL INFO

Title: 000194036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115648
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: -900.831868628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3952 2.2615 0.4061 3.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5565 -122.3343 -136.2984 0.6460 -5.1666 0.3465

JOB |

Energies

Energy Value Units
SCF Done: -900.831882121 Eh
Zero-point correction 0.376979 Eh
Thermal correction to Energy 0.398297 Eh
Thermal correction to Enthalpy 0.399241 Eh
Thermal correction to Gibbs Free Energy 0.323716 Eh
Sum of electronic and zero-point Energies -900.454903 Eh
Sum of electronic and thermal Energies -900.433585 Eh
Sum of electronic and thermal Enthalpies -900.432641 Eh
Sum of electronic and thermal Free Energies -900.508166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2859 2.3901 -0.2825 3.3192

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7050 -122.4190 -136.0796 -0.2237 -5.6520 0.4014

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