GENERAL INFO

Title: 000242114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146275
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: -820.423072744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3970 -1.0678 -3.9197 4.0819

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3903 -111.1901 -100.6990 10.5988 -10.6478 1.6768

JOB |

Energies

Energy Value Units
SCF Done: -820.423044147 Eh
Zero-point correction 0.308769 Eh
Thermal correction to Energy 0.326519 Eh
Thermal correction to Enthalpy 0.327463 Eh
Thermal correction to Gibbs Free Energy 0.260013 Eh
Sum of electronic and zero-point Energies -820.114275 Eh
Sum of electronic and thermal Energies -820.096525 Eh
Sum of electronic and thermal Enthalpies -820.095581 Eh
Sum of electronic and thermal Free Energies -820.163032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4228 -2.5215 -3.1816 4.0816

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9513 -106.2511 -105.9461 14.3708 -2.6515 5.7368

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