GENERAL INFO

Title: 000215317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3O
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: -742.855639786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4605 2.8478 0.3415 6.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2936 -100.4247 -105.3419 -6.2570 -0.2584 -0.8845

JOB |

Energies

Energy Value Units
SCF Done: -742.855632251 Eh
Zero-point correction 0.257314 Eh
Thermal correction to Energy 0.273162 Eh
Thermal correction to Enthalpy 0.274106 Eh
Thermal correction to Gibbs Free Energy 0.212691 Eh
Sum of electronic and zero-point Energies -742.598318 Eh
Sum of electronic and thermal Energies -742.582471 Eh
Sum of electronic and thermal Enthalpies -742.581526 Eh
Sum of electronic and thermal Free Energies -742.642941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6140 -2.5397 -0.2816 6.1682

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6433 -99.7558 -105.3104 7.9636 0.6330 -0.4926

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