GENERAL INFO

Title: 000145449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -694.489549760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0239 0.0601 -0.0591 0.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3419 -101.9426 -105.0828 0.0694 -0.6875 0.4844

JOB |

Energies

Energy Value Units
SCF Done: -694.489625688 Eh
Zero-point correction 0.365108 Eh
Thermal correction to Energy 0.380165 Eh
Thermal correction to Enthalpy 0.381109 Eh
Thermal correction to Gibbs Free Energy 0.322591 Eh
Sum of electronic and zero-point Energies -694.124518 Eh
Sum of electronic and thermal Energies -694.109461 Eh
Sum of electronic and thermal Enthalpies -694.108516 Eh
Sum of electronic and thermal Free Energies -694.167035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0232 0.0321 -0.0775 0.0870

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3489 -104.3035 -102.7143 -0.6759 0.2739 1.4364

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