GENERAL INFO

Title: 000049396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 1
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: -946.069428960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5100 0.5243 0.6032 0.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3895 -138.2198 -136.6885 2.0883 -6.0924 -3.8816

JOB |

Energies

Energy Value Units
SCF Done: -946.069370834 Eh
Zero-point correction 0.438047 Eh
Thermal correction to Energy 0.458281 Eh
Thermal correction to Enthalpy 0.459225 Eh
Thermal correction to Gibbs Free Energy 0.388246 Eh
Sum of electronic and zero-point Energies -945.631323 Eh
Sum of electronic and thermal Energies -945.611090 Eh
Sum of electronic and thermal Enthalpies -945.610145 Eh
Sum of electronic and thermal Free Energies -945.681125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5314 -0.4185 0.6647 0.9483

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2931 -137.5254 -137.6953 2.7492 6.1077 3.6537

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