GENERAL INFO

Title: 000249991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152913
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: -820.407338258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9797 -2.1582 2.3516 3.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8482 -97.4925 -107.6717 -7.4070 10.6358 -3.4018

JOB |

Energies

Energy Value Units
SCF Done: -820.407300956 Eh
Zero-point correction 0.305931 Eh
Thermal correction to Energy 0.323673 Eh
Thermal correction to Enthalpy 0.324617 Eh
Thermal correction to Gibbs Free Energy 0.258048 Eh
Sum of electronic and zero-point Energies -820.101370 Eh
Sum of electronic and thermal Energies -820.083628 Eh
Sum of electronic and thermal Enthalpies -820.082684 Eh
Sum of electronic and thermal Free Energies -820.149253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6838 -2.6735 -1.8788 3.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4129 -97.7466 -110.3901 9.7357 5.9608 -0.9600

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