GENERAL INFO

Title: 000245163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H28N2
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: -734.959263481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4571 0.2078 -0.2642 0.5674

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8489 -108.4288 -115.4760 -0.6236 1.7450 4.3222

JOB |

Energies

Energy Value Units
SCF Done: -734.959229824 Eh
Zero-point correction 0.408226 Eh
Thermal correction to Energy 0.429693 Eh
Thermal correction to Enthalpy 0.430638 Eh
Thermal correction to Gibbs Free Energy 0.356676 Eh
Sum of electronic and zero-point Energies -734.551003 Eh
Sum of electronic and thermal Energies -734.529536 Eh
Sum of electronic and thermal Enthalpies -734.528592 Eh
Sum of electronic and thermal Free Energies -734.602554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4661 -0.0754 0.3133 0.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7546 -106.3997 -117.6719 0.0139 -1.0058 -0.3619

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