GENERAL INFO

Title: 000035373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -656.470388311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1243 0.0119 -0.3179 0.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3747 -95.6888 -101.6510 0.1950 3.4043 -0.3135

JOB |

Energies

Energy Value Units
SCF Done: -656.470478323 Eh
Zero-point correction 0.362916 Eh
Thermal correction to Energy 0.376087 Eh
Thermal correction to Enthalpy 0.377032 Eh
Thermal correction to Gibbs Free Energy 0.324097 Eh
Sum of electronic and zero-point Energies -656.107562 Eh
Sum of electronic and thermal Energies -656.094391 Eh
Sum of electronic and thermal Enthalpies -656.093447 Eh
Sum of electronic and thermal Free Energies -656.146381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1167 0.0283 -0.3197 0.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2068 -95.6715 -101.8157 0.0255 3.2194 -0.0025

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