GENERAL INFO

Title: 000148084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80450
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: -743.028190961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7508 6.9084 -5.1575 8.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1635 -96.6522 -94.2923 -11.4612 -0.3661 8.8666

JOB |

Energies

Energy Value Units
SCF Done: -743.028177146 Eh
Zero-point correction 0.269150 Eh
Thermal correction to Energy 0.286460 Eh
Thermal correction to Enthalpy 0.287404 Eh
Thermal correction to Gibbs Free Energy 0.221636 Eh
Sum of electronic and zero-point Energies -742.759027 Eh
Sum of electronic and thermal Energies -742.741718 Eh
Sum of electronic and thermal Enthalpies -742.740773 Eh
Sum of electronic and thermal Free Energies -742.806541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6146 6.7900 5.3298 8.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8478 -95.1168 -95.4819 9.7345 0.2575 -10.2237

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