GENERAL INFO

Title: 000209872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 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: -1095.90857574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6339 0.0177 0.2292 0.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0470 -164.1396 -168.3633 15.8467 -8.6499 -0.1439

JOB |

Energies

Energy Value Units
SCF Done: -1095.90853739 Eh
Zero-point correction 0.495716 Eh
Thermal correction to Energy 0.521555 Eh
Thermal correction to Enthalpy 0.522499 Eh
Thermal correction to Gibbs Free Energy 0.436581 Eh
Sum of electronic and zero-point Energies -1095.412821 Eh
Sum of electronic and thermal Energies -1095.386982 Eh
Sum of electronic and thermal Enthalpies -1095.386038 Eh
Sum of electronic and thermal Free Energies -1095.471957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6337 -0.0025 -0.2295 0.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7180 -165.3100 -168.3725 -15.0078 -8.8955 -0.1506

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