GENERAL INFO

Title: 000130787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1015.02104367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0934 -0.4192 0.4290 7.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0501 -139.7714 -147.5477 -10.3205 -0.9246 -5.3224

JOB |

Energies

Energy Value Units
SCF Done: -1015.02098898 Eh
Zero-point correction 0.399465 Eh
Thermal correction to Energy 0.420154 Eh
Thermal correction to Enthalpy 0.421098 Eh
Thermal correction to Gibbs Free Energy 0.348182 Eh
Sum of electronic and zero-point Energies -1014.621524 Eh
Sum of electronic and thermal Energies -1014.600835 Eh
Sum of electronic and thermal Enthalpies -1014.599891 Eh
Sum of electronic and thermal Free Energies -1014.672807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0952 -0.4411 0.3558 7.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9644 -137.9252 -149.2188 -9.8109 -2.7089 -3.5123

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