GENERAL INFO

Title: 000023452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -862.783988917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5529 -0.7182 -0.2022 3.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6686 -115.0082 -125.7671 -5.2443 1.9295 2.6537

JOB |

Energies

Energy Value Units
SCF Done: -862.784106459 Eh
Zero-point correction 0.375966 Eh
Thermal correction to Energy 0.393955 Eh
Thermal correction to Enthalpy 0.394899 Eh
Thermal correction to Gibbs Free Energy 0.330861 Eh
Sum of electronic and zero-point Energies -862.408140 Eh
Sum of electronic and thermal Energies -862.390151 Eh
Sum of electronic and thermal Enthalpies -862.389207 Eh
Sum of electronic and thermal Free Energies -862.453245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2616 -1.5910 -0.0998 3.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4484 -118.1612 -126.1479 -7.4767 1.7665 2.4838

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