GENERAL INFO

Title: 000017325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11797
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: -743.125809268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0588 -1.3209 1.6811 3.7319

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5482 -86.0109 -98.9408 -3.1339 -5.1814 4.0794

JOB |

Energies

Energy Value Units
SCF Done: -743.125768507 Eh
Zero-point correction 0.269390 Eh
Thermal correction to Energy 0.286732 Eh
Thermal correction to Enthalpy 0.287677 Eh
Thermal correction to Gibbs Free Energy 0.221692 Eh
Sum of electronic and zero-point Energies -742.856378 Eh
Sum of electronic and thermal Energies -742.839036 Eh
Sum of electronic and thermal Enthalpies -742.838092 Eh
Sum of electronic and thermal Free Energies -742.904076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8799 -1.5567 1.7912 3.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6292 -86.3235 -98.4020 -2.6218 -6.1890 3.0490

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