GENERAL INFO

Title: 000099554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 36 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: -739.731068472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0061 1.9017 1.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4326 -118.2400 -119.2068 1.2261 0.0025 0.0063

JOB |

Energies

Energy Value Units
SCF Done: -739.731066152 Eh
Zero-point correction 0.495816 Eh
Thermal correction to Energy 0.520672 Eh
Thermal correction to Enthalpy 0.521616 Eh
Thermal correction to Gibbs Free Energy 0.439268 Eh
Sum of electronic and zero-point Energies -739.235250 Eh
Sum of electronic and thermal Energies -739.210394 Eh
Sum of electronic and thermal Enthalpies -739.209450 Eh
Sum of electronic and thermal Free Energies -739.291798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -1.9016 -0.0027 1.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3741 -119.0474 -118.2982 -0.0038 1.1817 0.0003

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