GENERAL INFO

Title: 000040951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -940.085947825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0114 -0.1776 -2.7343 4.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6388 -131.7348 -135.2381 6.1135 -3.6584 -2.4486

JOB |

Energies

Energy Value Units
SCF Done: -940.086025422 Eh
Zero-point correction 0.407004 Eh
Thermal correction to Energy 0.427565 Eh
Thermal correction to Enthalpy 0.428510 Eh
Thermal correction to Gibbs Free Energy 0.358431 Eh
Sum of electronic and zero-point Energies -939.679021 Eh
Sum of electronic and thermal Energies -939.658460 Eh
Sum of electronic and thermal Enthalpies -939.657516 Eh
Sum of electronic and thermal Free Energies -939.727594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8196 -0.5575 2.9490 4.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3546 -129.1910 -135.1125 -7.9905 3.9926 -3.1310

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