GENERAL INFO

Title: 000084689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 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: -737.333054808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0146 0.1774 0.0063 0.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4901 -112.3069 -118.2881 0.0078 4.4428 0.0136

JOB |

Energies

Energy Value Units
SCF Done: -737.333053418 Eh
Zero-point correction 0.448775 Eh
Thermal correction to Energy 0.472917 Eh
Thermal correction to Enthalpy 0.473861 Eh
Thermal correction to Gibbs Free Energy 0.393604 Eh
Sum of electronic and zero-point Energies -736.884279 Eh
Sum of electronic and thermal Energies -736.860136 Eh
Sum of electronic and thermal Enthalpies -736.859192 Eh
Sum of electronic and thermal Free Energies -736.939450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0151 0.0038 -0.1780 0.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0522 -116.7188 -112.2846 5.8510 -0.0080 -0.0027

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