GENERAL INFO

Title: 000217335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N2
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: -733.763689184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9137 -0.6727 -0.5029 2.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4314 -107.2106 -112.8395 -3.8662 -3.2163 -4.3853

JOB |

Energies

Energy Value Units
SCF Done: -733.763552091 Eh
Zero-point correction 0.388752 Eh
Thermal correction to Energy 0.407904 Eh
Thermal correction to Enthalpy 0.408848 Eh
Thermal correction to Gibbs Free Energy 0.338042 Eh
Sum of electronic and zero-point Energies -733.374800 Eh
Sum of electronic and thermal Energies -733.355649 Eh
Sum of electronic and thermal Enthalpies -733.354704 Eh
Sum of electronic and thermal Free Energies -733.425510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9088 0.5938 0.6058 2.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1093 -105.9869 -114.1158 3.1820 3.7606 -3.2440

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