GENERAL INFO

Title: 000158894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -847.932858145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0555 0.2766 0.1376 5.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4631 -120.8824 -122.9459 -0.9120 3.1649 -4.9974

JOB |

Energies

Energy Value Units
SCF Done: -847.932760932 Eh
Zero-point correction 0.404009 Eh
Thermal correction to Energy 0.425099 Eh
Thermal correction to Enthalpy 0.426044 Eh
Thermal correction to Gibbs Free Energy 0.351368 Eh
Sum of electronic and zero-point Energies -847.528752 Eh
Sum of electronic and thermal Energies -847.507661 Eh
Sum of electronic and thermal Enthalpies -847.506717 Eh
Sum of electronic and thermal Free Energies -847.581393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0355 -0.0675 0.5430 5.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4038 -119.4507 -125.1709 -2.5190 -5.3473 4.1153

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