GENERAL INFO

Title: 000296076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28N2
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: -811.049461834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1546 -1.6999 3.5332 3.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9858 -119.6378 -130.0580 -0.2593 3.1546 4.3096

JOB |

Energies

Energy Value Units
SCF Done: -811.049376249 Eh
Zero-point correction 0.418143 Eh
Thermal correction to Energy 0.441344 Eh
Thermal correction to Enthalpy 0.442289 Eh
Thermal correction to Gibbs Free Energy 0.363199 Eh
Sum of electronic and zero-point Energies -810.631233 Eh
Sum of electronic and thermal Energies -810.608032 Eh
Sum of electronic and thermal Enthalpies -810.607088 Eh
Sum of electronic and thermal Free Energies -810.686177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0595 2.4939 -3.0284 3.9236

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8450 -122.1403 -128.1025 1.0724 -3.0669 6.4249

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