GENERAL INFO

Title: 000064238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -736.164713084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1687 -0.2268 -0.0504 0.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6056 -110.2376 -116.1877 -0.2212 2.4639 1.1304

JOB |

Energies

Energy Value Units
SCF Done: -736.164456840 Eh
Zero-point correction 0.436666 Eh
Thermal correction to Energy 0.454320 Eh
Thermal correction to Enthalpy 0.455264 Eh
Thermal correction to Gibbs Free Energy 0.390695 Eh
Sum of electronic and zero-point Energies -735.727791 Eh
Sum of electronic and thermal Energies -735.710137 Eh
Sum of electronic and thermal Enthalpies -735.709192 Eh
Sum of electronic and thermal Free Energies -735.773761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1709 -0.2295 0.0283 0.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4544 -110.0953 -116.4416 -0.0117 2.3160 -0.6536

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