GENERAL INFO

Title: 000283094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23N3O
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: -747.647608495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2842 3.1731 -2.6292 5.9444

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3733 -110.4979 -109.4169 -15.4046 1.2985 6.2116

JOB |

Energies

Energy Value Units
SCF Done: -747.647542706 Eh
Zero-point correction 0.346339 Eh
Thermal correction to Energy 0.365715 Eh
Thermal correction to Enthalpy 0.366660 Eh
Thermal correction to Gibbs Free Energy 0.296098 Eh
Sum of electronic and zero-point Energies -747.301204 Eh
Sum of electronic and thermal Energies -747.281827 Eh
Sum of electronic and thermal Enthalpies -747.280883 Eh
Sum of electronic and thermal Free Energies -747.351444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0660 -2.7274 -1.4950 5.9446

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7321 -106.2953 -106.3126 -20.1935 0.9408 -4.0093

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