GENERAL INFO

Title: 000235424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137339
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: -820.414466563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5966 4.7897 -2.1986 5.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0983 -102.7363 -111.3337 -7.1700 -0.9049 -1.1200

JOB |

Energies

Energy Value Units
SCF Done: -820.414488731 Eh
Zero-point correction 0.308732 Eh
Thermal correction to Energy 0.325354 Eh
Thermal correction to Enthalpy 0.326298 Eh
Thermal correction to Gibbs Free Energy 0.263998 Eh
Sum of electronic and zero-point Energies -820.105757 Eh
Sum of electronic and thermal Energies -820.089135 Eh
Sum of electronic and thermal Enthalpies -820.088190 Eh
Sum of electronic and thermal Free Energies -820.150491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6756 5.2335 0.5321 5.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3267 -101.7023 -111.2708 7.6783 -2.2939 -1.1969

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