GENERAL INFO

Title: 000127036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 3 O 1
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: -742.932841183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9329 0.5446 0.7432 6.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9356 -80.4255 -103.3095 10.9884 1.8070 -3.8546

JOB |

Energies

Energy Value Units
SCF Done: -742.932832052 Eh
Zero-point correction 0.261891 Eh
Thermal correction to Energy 0.275937 Eh
Thermal correction to Enthalpy 0.276881 Eh
Thermal correction to Gibbs Free Energy 0.221800 Eh
Sum of electronic and zero-point Energies -742.670941 Eh
Sum of electronic and thermal Energies -742.656895 Eh
Sum of electronic and thermal Enthalpies -742.655951 Eh
Sum of electronic and thermal Free Energies -742.711032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9397 0.4759 0.7275 6.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0677 -80.4605 -103.4256 11.6194 1.8180 -3.5753

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