GENERAL INFO

Title: 000228177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H21N3O
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: -594.249418880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2827 -2.2302 2.2201 4.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9382 -78.6520 -81.9267 5.7194 -2.0259 4.3967

JOB |

Energies

Energy Value Units
SCF Done: -594.249409968 Eh
Zero-point correction 0.299954 Eh
Thermal correction to Energy 0.316647 Eh
Thermal correction to Enthalpy 0.317591 Eh
Thermal correction to Gibbs Free Energy 0.255875 Eh
Sum of electronic and zero-point Energies -593.949456 Eh
Sum of electronic and thermal Energies -593.932763 Eh
Sum of electronic and thermal Enthalpies -593.931819 Eh
Sum of electronic and thermal Free Energies -593.993535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1939 -2.8795 -1.4789 4.5475

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6273 -81.7627 -79.4073 -6.5959 -0.0197 -4.3629

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