GENERAL INFO

Title: 000028791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -920.441097599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5770 4.5344 0.5271 5.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3478 -136.9634 -134.9665 -2.3057 -1.1455 0.9980

JOB |

Energies

Energy Value Units
SCF Done: -920.441099436 Eh
Zero-point correction 0.433286 Eh
Thermal correction to Energy 0.455895 Eh
Thermal correction to Enthalpy 0.456839 Eh
Thermal correction to Gibbs Free Energy 0.379057 Eh
Sum of electronic and zero-point Energies -920.007813 Eh
Sum of electronic and thermal Energies -919.985205 Eh
Sum of electronic and thermal Enthalpies -919.984261 Eh
Sum of electronic and thermal Free Energies -920.062042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3253 4.6694 -0.5215 5.2423

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8609 -138.3117 -134.9984 2.6587 -1.1950 -0.8521

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