GENERAL INFO

Title: 000116563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -698.096952185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0115 0.0802 -1.5879 1.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6971 -105.5070 -111.3443 -0.2256 0.0371 -0.0216

JOB |

Energies

Energy Value Units
SCF Done: -698.096970581 Eh
Zero-point correction 0.429371 Eh
Thermal correction to Energy 0.448065 Eh
Thermal correction to Enthalpy 0.449009 Eh
Thermal correction to Gibbs Free Energy 0.380824 Eh
Sum of electronic and zero-point Energies -697.667600 Eh
Sum of electronic and thermal Energies -697.648906 Eh
Sum of electronic and thermal Enthalpies -697.647962 Eh
Sum of electronic and thermal Free Energies -697.716147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0116 0.1049 1.5863 1.5898

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6975 -105.5122 -111.4047 0.2261 0.0346 -0.1086

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