GENERAL INFO

Title: 000135747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -843.108745611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 0.4015 0.0026 0.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5586 -119.2417 -119.1685 0.0383 -8.8264 -0.0182

JOB |

Energies

Energy Value Units
SCF Done: -843.108740188 Eh
Zero-point correction 0.404007 Eh
Thermal correction to Energy 0.422511 Eh
Thermal correction to Enthalpy 0.423455 Eh
Thermal correction to Gibbs Free Energy 0.356430 Eh
Sum of electronic and zero-point Energies -842.704733 Eh
Sum of electronic and thermal Energies -842.686229 Eh
Sum of electronic and thermal Enthalpies -842.685285 Eh
Sum of electronic and thermal Free Energies -842.752310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 0.4015 -0.0018 0.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4677 -119.3103 -119.2594 -0.0108 -8.7659 0.0105

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