GENERAL INFO

Title: 000233447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N3O
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: -706.007944182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1432 1.6559 2.3794 3.6051

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0276 -95.1047 -100.1195 -6.9801 10.2049 6.0856

JOB |

Energies

Energy Value Units
SCF Done: -706.008000334 Eh
Zero-point correction 0.275434 Eh
Thermal correction to Energy 0.291104 Eh
Thermal correction to Enthalpy 0.292048 Eh
Thermal correction to Gibbs Free Energy 0.231017 Eh
Sum of electronic and zero-point Energies -705.732566 Eh
Sum of electronic and thermal Energies -705.716896 Eh
Sum of electronic and thermal Enthalpies -705.715952 Eh
Sum of electronic and thermal Free Energies -705.776983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9413 -2.0055 0.5688 3.6051

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6568 -99.8723 -96.1615 -5.3288 -8.9801 -8.3786

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