GENERAL INFO

Title: 000058357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2
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: -808.675818608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4181 -0.7628 0.4582 1.6741

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0496 -114.3320 -125.2187 -0.0626 -0.1729 -2.0476

JOB |

Energies

Energy Value Units
SCF Done: -808.675815454 Eh
Zero-point correction 0.377489 Eh
Thermal correction to Energy 0.397432 Eh
Thermal correction to Enthalpy 0.398376 Eh
Thermal correction to Gibbs Free Energy 0.326712 Eh
Sum of electronic and zero-point Energies -808.298326 Eh
Sum of electronic and thermal Energies -808.278383 Eh
Sum of electronic and thermal Enthalpies -808.277439 Eh
Sum of electronic and thermal Free Energies -808.349103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3045 -0.8477 -0.6168 1.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6321 -114.6625 -124.9420 0.3216 -0.9048 2.5548

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