GENERAL INFO

Title: 000210504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 3 O 2
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: -743.024904598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4857 -4.8106 -0.4153 5.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7445 -103.8775 -95.3445 10.2053 4.8341 -2.5000

JOB |

Energies

Energy Value Units
SCF Done: -743.024949971 Eh
Zero-point correction 0.272282 Eh
Thermal correction to Energy 0.288422 Eh
Thermal correction to Enthalpy 0.289366 Eh
Thermal correction to Gibbs Free Energy 0.226855 Eh
Sum of electronic and zero-point Energies -742.752668 Eh
Sum of electronic and thermal Energies -742.736528 Eh
Sum of electronic and thermal Enthalpies -742.735584 Eh
Sum of electronic and thermal Free Energies -742.798095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7835 4.5652 -0.5517 5.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4907 -102.5373 -94.7373 -12.5484 -2.5391 -0.2675

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