GENERAL INFO

Title: 000258308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161114
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: -706.042307932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5458 -3.1817 1.3175 3.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3801 -90.2253 -95.6191 18.8643 -8.0553 -1.4241

JOB |

Energies

Energy Value Units
SCF Done: -706.042290878 Eh
Zero-point correction 0.276613 Eh
Thermal correction to Energy 0.292293 Eh
Thermal correction to Enthalpy 0.293237 Eh
Thermal correction to Gibbs Free Energy 0.231439 Eh
Sum of electronic and zero-point Energies -705.765678 Eh
Sum of electronic and thermal Energies -705.749998 Eh
Sum of electronic and thermal Enthalpies -705.749054 Eh
Sum of electronic and thermal Free Energies -705.810852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4882 -3.1685 1.3710 3.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5947 -90.4805 -96.0486 18.6335 -8.4242 -0.9175

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