GENERAL INFO

Title: 000018196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 23 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: -520.217658837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0453 0.2796 -0.9015 0.9450

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0314 -73.4510 -82.1547 0.5511 0.0230 -0.5921

JOB |

Energies

Energy Value Units
SCF Done: -520.217632294 Eh
Zero-point correction 0.316251 Eh
Thermal correction to Energy 0.331946 Eh
Thermal correction to Enthalpy 0.332890 Eh
Thermal correction to Gibbs Free Energy 0.272194 Eh
Sum of electronic and zero-point Energies -519.901382 Eh
Sum of electronic and thermal Energies -519.885687 Eh
Sum of electronic and thermal Enthalpies -519.884743 Eh
Sum of electronic and thermal Free Energies -519.945438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0480 0.4008 0.8545 0.9451

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0341 -73.4528 -82.1818 -0.5420 0.0801 -0.6247

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