GENERAL INFO

Title: 000056298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 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: -730.439024986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5694 -2.4002 -2.5705 3.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0985 -96.3061 -102.6343 -0.6784 -3.6020 2.9798

JOB |

Energies

Energy Value Units
SCF Done: -730.439029403 Eh
Zero-point correction 0.334991 Eh
Thermal correction to Energy 0.353799 Eh
Thermal correction to Enthalpy 0.354744 Eh
Thermal correction to Gibbs Free Energy 0.285639 Eh
Sum of electronic and zero-point Energies -730.104038 Eh
Sum of electronic and thermal Energies -730.085230 Eh
Sum of electronic and thermal Enthalpies -730.084286 Eh
Sum of electronic and thermal Free Energies -730.153390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6384 -2.7184 -2.2125 3.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6850 -96.0925 -103.5036 -0.6470 -2.5652 1.8771

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