GENERAL INFO

Title: 000258307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161111
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: -706.041468519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0348 -3.5235 0.8338 3.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1595 -88.7201 -96.4222 18.2172 -6.0851 -0.3651

JOB |

Energies

Energy Value Units
SCF Done: -706.041486432 Eh
Zero-point correction 0.276616 Eh
Thermal correction to Energy 0.292299 Eh
Thermal correction to Enthalpy 0.293244 Eh
Thermal correction to Gibbs Free Energy 0.231633 Eh
Sum of electronic and zero-point Energies -705.764870 Eh
Sum of electronic and thermal Energies -705.749187 Eh
Sum of electronic and thermal Enthalpies -705.748243 Eh
Sum of electronic and thermal Free Energies -705.809854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0113 3.4943 -0.9733 3.7657

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6943 -88.9059 -96.6602 -17.7574 6.8386 -0.2187

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