GENERAL INFO

Title: 000252485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H19N3
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: -479.816694833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6787 1.5874 -0.6993 1.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2049 -69.6411 -68.3872 8.4608 7.4964 -0.6467

JOB |

Energies

Energy Value Units
SCF Done: -479.816696488 Eh
Zero-point correction 0.271934 Eh
Thermal correction to Energy 0.284683 Eh
Thermal correction to Enthalpy 0.285627 Eh
Thermal correction to Gibbs Free Energy 0.232131 Eh
Sum of electronic and zero-point Energies -479.544762 Eh
Sum of electronic and thermal Energies -479.532014 Eh
Sum of electronic and thermal Enthalpies -479.531069 Eh
Sum of electronic and thermal Free Energies -479.584565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6713 -1.5934 0.6927 1.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8799 -69.8318 -68.5217 -8.3880 -7.5564 -0.7360

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