GENERAL INFO

Title: 000004025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1572
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: -519.075743762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2501 1.6693 -1.4746 2.2413

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2337 -83.3826 -72.6450 -6.0451 -3.6195 3.5987

JOB |

Energies

Energy Value Units
SCF Done: -519.075671669 Eh
Zero-point correction 0.300057 Eh
Thermal correction to Energy 0.314325 Eh
Thermal correction to Enthalpy 0.315270 Eh
Thermal correction to Gibbs Free Energy 0.258825 Eh
Sum of electronic and zero-point Energies -518.775615 Eh
Sum of electronic and thermal Energies -518.761346 Eh
Sum of electronic and thermal Enthalpies -518.760402 Eh
Sum of electronic and thermal Free Energies -518.816846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1626 1.6590 -1.4985 2.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6508 -82.6642 -72.9150 -6.5477 -3.3936 3.7839

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