GENERAL INFO

Title: 000040664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 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: -635.876759946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2263 -3.7590 -0.8283 3.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0312 -93.9489 -92.3697 0.3751 -0.2184 0.6392

JOB |

Energies

Energy Value Units
SCF Done: -635.876751210 Eh
Zero-point correction 0.290637 Eh
Thermal correction to Energy 0.306744 Eh
Thermal correction to Enthalpy 0.307688 Eh
Thermal correction to Gibbs Free Energy 0.245737 Eh
Sum of electronic and zero-point Energies -635.586114 Eh
Sum of electronic and thermal Energies -635.570007 Eh
Sum of electronic and thermal Enthalpies -635.569063 Eh
Sum of electronic and thermal Free Energies -635.631014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4567 -3.6265 1.2270 3.8556

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9502 -93.8798 -92.3705 0.1711 0.8376 -0.2405

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