GENERAL INFO

Title: 000056420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -535.504824348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7890 -1.4753 -0.9562 7.9849

Quadrupole moment

XX YY ZZ XY XZ YZ
2.3383 -59.1611 -70.3707 3.0026 -2.8387 -1.6288

JOB |

Energies

Energy Value Units
SCF Done: -535.504826504 Eh
Zero-point correction 0.299470 Eh
Thermal correction to Energy 0.315109 Eh
Thermal correction to Enthalpy 0.316054 Eh
Thermal correction to Gibbs Free Energy 0.255623 Eh
Sum of electronic and zero-point Energies -535.205357 Eh
Sum of electronic and thermal Energies -535.189717 Eh
Sum of electronic and thermal Enthalpies -535.188773 Eh
Sum of electronic and thermal Free Energies -535.249203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4220 1.2438 0.8108 7.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
1.2164 -59.2045 -70.5528 -1.8521 2.9317 -1.3347

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