GENERAL INFO

Title: 000144328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77299
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: -739.705772569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0014 -0.5306 0.7565 1.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0397 -113.5718 -117.5695 0.6886 0.7199 -1.0036

JOB |

Energies

Energy Value Units
SCF Done: -739.705771469 Eh
Zero-point correction 0.494905 Eh
Thermal correction to Energy 0.520072 Eh
Thermal correction to Enthalpy 0.521016 Eh
Thermal correction to Gibbs Free Energy 0.435483 Eh
Sum of electronic and zero-point Energies -739.210866 Eh
Sum of electronic and thermal Energies -739.185700 Eh
Sum of electronic and thermal Enthalpies -739.184756 Eh
Sum of electronic and thermal Free Energies -739.270289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0019 0.5443 -0.7459 1.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0656 -113.5114 -117.6273 -0.6876 -0.7542 -0.9418

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