GENERAL INFO

Title: 000250764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155555
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: -742.906426358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4932 0.4710 0.1439 1.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3326 -89.8717 -99.5302 4.6054 0.1214 6.3743

JOB |

Energies

Energy Value Units
SCF Done: -742.906437451 Eh
Zero-point correction 0.258109 Eh
Thermal correction to Energy 0.274083 Eh
Thermal correction to Enthalpy 0.275027 Eh
Thermal correction to Gibbs Free Energy 0.214669 Eh
Sum of electronic and zero-point Energies -742.648329 Eh
Sum of electronic and thermal Energies -742.632355 Eh
Sum of electronic and thermal Enthalpies -742.631411 Eh
Sum of electronic and thermal Free Energies -742.691769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4743 0.5468 0.0263 1.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0821 -86.8700 -102.2113 4.5321 -1.0962 2.8173

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