GENERAL INFO

Title: 000283093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19N3O
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: -669.145619871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0853 4.9779 -2.8717 5.8484

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2698 -95.2224 -96.4236 -11.4087 3.6870 3.4575

JOB |

Energies

Energy Value Units
SCF Done: -669.145554848 Eh
Zero-point correction 0.290529 Eh
Thermal correction to Energy 0.307117 Eh
Thermal correction to Enthalpy 0.308062 Eh
Thermal correction to Gibbs Free Energy 0.244849 Eh
Sum of electronic and zero-point Energies -668.855025 Eh
Sum of electronic and thermal Energies -668.838437 Eh
Sum of electronic and thermal Enthalpies -668.837493 Eh
Sum of electronic and thermal Free Energies -668.900706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2412 5.6749 -0.6795 5.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4082 -99.6446 -93.2948 -10.7785 1.7072 0.1496

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