GENERAL INFO

Title: 000265356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166695
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: -593.018186439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0136 -2.1540 2.0407 3.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4854 -76.8334 -80.8591 7.2110 -0.8327 -1.0269

JOB |

Energies

Energy Value Units
SCF Done: -593.018159479 Eh
Zero-point correction 0.276897 Eh
Thermal correction to Energy 0.292837 Eh
Thermal correction to Enthalpy 0.293782 Eh
Thermal correction to Gibbs Free Energy 0.232957 Eh
Sum of electronic and zero-point Energies -592.741262 Eh
Sum of electronic and thermal Energies -592.725322 Eh
Sum of electronic and thermal Enthalpies -592.724378 Eh
Sum of electronic and thermal Free Energies -592.785202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0223 2.2940 -1.8718 3.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6937 -76.7355 -81.2095 -7.1191 0.0614 -0.5674

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