GENERAL INFO

Title: 000021091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -733.752527520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3703 0.1651 -0.0457 0.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1451 -107.2459 -111.0877 -0.9811 -5.5838 -1.7060

JOB |

Energies

Energy Value Units
SCF Done: -733.752564149 Eh
Zero-point correction 0.389461 Eh
Thermal correction to Energy 0.408077 Eh
Thermal correction to Enthalpy 0.409022 Eh
Thermal correction to Gibbs Free Energy 0.340709 Eh
Sum of electronic and zero-point Energies -733.363103 Eh
Sum of electronic and thermal Energies -733.344487 Eh
Sum of electronic and thermal Enthalpies -733.343543 Eh
Sum of electronic and thermal Free Energies -733.411855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3700 -0.1630 0.0564 0.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3333 -107.4865 -110.8489 1.3845 5.4848 -1.9515

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