GENERAL INFO

Title: 000033144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22042
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: -1015.00512710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0838 3.6301 0.7876 4.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5433 -133.7042 -145.7721 8.7873 -4.7613 0.3082

JOB |

Energies

Energy Value Units
SCF Done: -1015.00510621 Eh
Zero-point correction 0.395593 Eh
Thermal correction to Energy 0.418363 Eh
Thermal correction to Enthalpy 0.419307 Eh
Thermal correction to Gibbs Free Energy 0.336777 Eh
Sum of electronic and zero-point Energies -1014.609514 Eh
Sum of electronic and thermal Energies -1014.586744 Eh
Sum of electronic and thermal Enthalpies -1014.585799 Eh
Sum of electronic and thermal Free Energies -1014.668329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7385 4.1183 -0.7965 4.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4928 -140.1848 -145.5094 -9.3913 -4.7373 -1.4979

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