GENERAL INFO

Title: 000122416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 N 3
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: -519.045691062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2485 -0.4275 -0.5461 0.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4226 -74.7826 -76.5188 3.1295 -2.2324 1.1230

JOB |

Energies

Energy Value Units
SCF Done: -519.045734153 Eh
Zero-point correction 0.297330 Eh
Thermal correction to Energy 0.311326 Eh
Thermal correction to Enthalpy 0.312270 Eh
Thermal correction to Gibbs Free Energy 0.256652 Eh
Sum of electronic and zero-point Energies -518.748404 Eh
Sum of electronic and thermal Energies -518.734408 Eh
Sum of electronic and thermal Enthalpies -518.733464 Eh
Sum of electronic and thermal Free Energies -518.789082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2627 -0.3521 -0.5913 0.7366

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2980 -75.2456 -76.2108 3.3234 -1.8596 1.3221

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