GENERAL INFO

Title: 000127698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -984.108341200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3209 0.5021 0.2697 0.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2787 -143.4237 -147.1563 0.4193 -2.9538 -3.1417

JOB |

Energies

Energy Value Units
SCF Done: -984.108384319 Eh
Zero-point correction 0.442916 Eh
Thermal correction to Energy 0.464880 Eh
Thermal correction to Enthalpy 0.465824 Eh
Thermal correction to Gibbs Free Energy 0.389375 Eh
Sum of electronic and zero-point Energies -983.665468 Eh
Sum of electronic and thermal Energies -983.643504 Eh
Sum of electronic and thermal Enthalpies -983.642560 Eh
Sum of electronic and thermal Free Energies -983.719009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3247 -0.5611 0.0880 0.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2922 -145.8149 -144.7711 -0.5900 2.9397 3.5925

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