GENERAL INFO

Title: 000088833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56211
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: -635.891663866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6870 0.3983 -0.5654 0.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5618 -85.4173 -92.6753 4.0498 -2.6900 -1.4193

JOB |

Energies

Energy Value Units
SCF Done: -635.891619771 Eh
Zero-point correction 0.292951 Eh
Thermal correction to Energy 0.307770 Eh
Thermal correction to Enthalpy 0.308715 Eh
Thermal correction to Gibbs Free Energy 0.250011 Eh
Sum of electronic and zero-point Energies -635.598668 Eh
Sum of electronic and thermal Energies -635.583849 Eh
Sum of electronic and thermal Enthalpies -635.582905 Eh
Sum of electronic and thermal Free Energies -635.641608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7003 -0.3450 0.5844 0.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1571 -85.8775 -92.5403 -3.6796 3.0079 -1.6027

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