GENERAL INFO

Title: 000144229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 N 4
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: -844.285204053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.5870 -0.0003 1.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4613 -124.1002 -119.9636 0.0000 -0.2129 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -844.285183797 Eh
Zero-point correction 0.428064 Eh
Thermal correction to Energy 0.445889 Eh
Thermal correction to Enthalpy 0.446833 Eh
Thermal correction to Gibbs Free Energy 0.382411 Eh
Sum of electronic and zero-point Energies -843.857119 Eh
Sum of electronic and thermal Energies -843.839295 Eh
Sum of electronic and thermal Enthalpies -843.838351 Eh
Sum of electronic and thermal Free Energies -843.902773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.5873 0.0001 1.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4575 -123.9829 -119.9681 0.0000 -0.0778 -0.0002

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