GENERAL INFO

Title: 000266216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N3O2
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: -820.364967795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9248 -0.4214 1.4158 2.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1699 -97.3283 -107.3144 -1.7912 -4.0944 -7.8966

JOB |

Energies

Energy Value Units
SCF Done: -820.364928526 Eh
Zero-point correction 0.302963 Eh
Thermal correction to Energy 0.322573 Eh
Thermal correction to Enthalpy 0.323517 Eh
Thermal correction to Gibbs Free Energy 0.254009 Eh
Sum of electronic and zero-point Energies -820.061965 Eh
Sum of electronic and thermal Energies -820.042356 Eh
Sum of electronic and thermal Enthalpies -820.041411 Eh
Sum of electronic and thermal Free Energies -820.110919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8799 0.8998 -1.2425 2.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9132 -93.9182 -110.9740 0.6793 4.1507 -3.6676

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