GENERAL INFO

Title: 000209969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 3 O 1
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: -745.302740033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1993 0.4236 -0.1023 1.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3695 -93.4341 -106.8490 -13.2331 -3.0277 2.6875

JOB |

Energies

Energy Value Units
SCF Done: -745.302766896 Eh
Zero-point correction 0.301370 Eh
Thermal correction to Energy 0.319127 Eh
Thermal correction to Enthalpy 0.320071 Eh
Thermal correction to Gibbs Free Energy 0.252517 Eh
Sum of electronic and zero-point Energies -745.001397 Eh
Sum of electronic and thermal Energies -744.983640 Eh
Sum of electronic and thermal Enthalpies -744.982696 Eh
Sum of electronic and thermal Free Energies -745.050249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2043 0.4206 0.0286 1.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0106 -91.8585 -107.3128 13.4596 0.1597 -0.1451

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