GENERAL INFO

Title: 000212056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28N4
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: -806.247554365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0792 -1.5179 -0.6197 1.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2483 -110.2478 -121.3161 -2.2787 3.0987 1.4126

JOB |

Energies

Energy Value Units
SCF Done: -806.247425046 Eh
Zero-point correction 0.413523 Eh
Thermal correction to Energy 0.435706 Eh
Thermal correction to Enthalpy 0.436650 Eh
Thermal correction to Gibbs Free Energy 0.358697 Eh
Sum of electronic and zero-point Energies -805.833903 Eh
Sum of electronic and thermal Energies -805.811719 Eh
Sum of electronic and thermal Enthalpies -805.810775 Eh
Sum of electronic and thermal Free Energies -805.888728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2910 -1.4294 -0.3757 1.9624

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4075 -111.0516 -121.5790 -1.6890 3.1272 0.0029

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