GENERAL INFO

Title: 000229099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H34N2
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: -738.541200581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6726 2.6032 0.0789 2.6899

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6089 -114.7903 -113.0347 1.0002 0.8698 0.7241

JOB |

Energies

Energy Value Units
SCF Done: -738.541088334 Eh
Zero-point correction 0.473312 Eh
Thermal correction to Energy 0.497783 Eh
Thermal correction to Enthalpy 0.498728 Eh
Thermal correction to Gibbs Free Energy 0.417061 Eh
Sum of electronic and zero-point Energies -738.067776 Eh
Sum of electronic and thermal Energies -738.043305 Eh
Sum of electronic and thermal Enthalpies -738.042361 Eh
Sum of electronic and thermal Free Energies -738.124027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8977 2.5315 0.1417 2.6897

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7287 -114.5644 -113.1778 -0.6026 0.7410 -0.9113

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