GENERAL INFO

Title: 000194365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -614.780483839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0826 0.7610 0.0372 0.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0326 -91.3244 -89.5450 12.0590 21.7342 -3.9859

JOB |

Energies

Energy Value Units
SCF Done: -614.780460083 Eh
Zero-point correction 0.363998 Eh
Thermal correction to Energy 0.383519 Eh
Thermal correction to Enthalpy 0.384463 Eh
Thermal correction to Gibbs Free Energy 0.312879 Eh
Sum of electronic and zero-point Energies -614.416462 Eh
Sum of electronic and thermal Energies -614.396941 Eh
Sum of electronic and thermal Enthalpies -614.395997 Eh
Sum of electronic and thermal Free Energies -614.467581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0850 0.7577 0.0779 0.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5561 -90.9575 -90.4117 10.7722 22.1936 -4.2165

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