GENERAL INFO

Title: 000267695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3O2
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: -818.036971407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8301 -2.7796 0.5638 4.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8379 -100.9931 -102.0266 14.4589 2.0148 -2.2075

JOB |

Energies

Energy Value Units
SCF Done: -818.036898638 Eh
Zero-point correction 0.262714 Eh
Thermal correction to Energy 0.279355 Eh
Thermal correction to Enthalpy 0.280299 Eh
Thermal correction to Gibbs Free Energy 0.218015 Eh
Sum of electronic and zero-point Energies -817.774184 Eh
Sum of electronic and thermal Energies -817.757544 Eh
Sum of electronic and thermal Enthalpies -817.756599 Eh
Sum of electronic and thermal Free Energies -817.818883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9514 2.5506 -0.9172 4.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7330 -103.4406 -101.3922 -13.5024 -0.1553 -1.4542

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