GENERAL INFO

Title: 000265757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166372
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: -820.362928058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7535 1.4027 1.2285 2.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4813 -92.0566 -111.8698 2.1127 0.5678 5.3140

JOB |

Energies

Energy Value Units
SCF Done: -820.362948122 Eh
Zero-point correction 0.303155 Eh
Thermal correction to Energy 0.322898 Eh
Thermal correction to Enthalpy 0.323842 Eh
Thermal correction to Gibbs Free Energy 0.252208 Eh
Sum of electronic and zero-point Energies -820.059793 Eh
Sum of electronic and thermal Energies -820.040050 Eh
Sum of electronic and thermal Enthalpies -820.039106 Eh
Sum of electronic and thermal Free Energies -820.110740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6438 -1.6102 -1.1209 2.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1623 -91.1228 -112.7691 -1.8139 -0.7885 3.0226

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