GENERAL INFO

Title: 000265354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166703
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: -705.993503336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5231 -3.5571 -0.8705 3.6992

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7797 -85.2781 -98.6636 -6.1543 2.1694 -1.6170

JOB |

Energies

Energy Value Units
SCF Done: -705.993497582 Eh
Zero-point correction 0.274207 Eh
Thermal correction to Energy 0.290476 Eh
Thermal correction to Enthalpy 0.291420 Eh
Thermal correction to Gibbs Free Energy 0.228253 Eh
Sum of electronic and zero-point Energies -705.719290 Eh
Sum of electronic and thermal Energies -705.703021 Eh
Sum of electronic and thermal Enthalpies -705.702077 Eh
Sum of electronic and thermal Free Energies -705.765245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5830 3.4081 1.3148 3.6992

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3985 -85.6771 -99.0124 6.9928 -1.2198 -0.1522

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