GENERAL INFO

Title: 000278445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19N3O
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: -593.040429471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0923 -3.9021 4.7033 6.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8348 -82.6193 -81.8933 -7.8828 13.3219 -0.0239

JOB |

Energies

Energy Value Units
SCF Done: -593.040395292 Eh
Zero-point correction 0.276119 Eh
Thermal correction to Energy 0.292725 Eh
Thermal correction to Enthalpy 0.293669 Eh
Thermal correction to Gibbs Free Energy 0.231026 Eh
Sum of electronic and zero-point Energies -592.764276 Eh
Sum of electronic and thermal Energies -592.747671 Eh
Sum of electronic and thermal Enthalpies -592.746726 Eh
Sum of electronic and thermal Free Energies -592.809370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1299 -4.0777 4.5511 6.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4801 -82.1729 -82.8762 -8.9841 12.9495 -0.0081

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