GENERAL INFO

Title: 000052666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33829
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: -737.315754061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1245 -0.0363 -0.1642 0.2092

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6504 -113.2247 -117.7446 0.8718 1.0430 2.9463

JOB |

Energies

Energy Value Units
SCF Done: -737.315771301 Eh
Zero-point correction 0.456406 Eh
Thermal correction to Energy 0.475449 Eh
Thermal correction to Enthalpy 0.476393 Eh
Thermal correction to Gibbs Free Energy 0.411269 Eh
Sum of electronic and zero-point Energies -736.859366 Eh
Sum of electronic and thermal Energies -736.840323 Eh
Sum of electronic and thermal Enthalpies -736.839379 Eh
Sum of electronic and thermal Free Energies -736.904502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1250 0.0392 -0.1629 0.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6698 -113.0633 -117.8881 0.9083 -1.0083 -2.8342

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