GENERAL INFO

Title: 000171824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107869
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: -730.367472670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2252 -0.2610 -1.0920 1.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0542 -98.8469 -106.3112 3.3853 -2.3238 5.6871

JOB |

Energies

Energy Value Units
SCF Done: -730.367492917 Eh
Zero-point correction 0.338954 Eh
Thermal correction to Energy 0.355344 Eh
Thermal correction to Enthalpy 0.356288 Eh
Thermal correction to Gibbs Free Energy 0.294829 Eh
Sum of electronic and zero-point Energies -730.028539 Eh
Sum of electronic and thermal Energies -730.012149 Eh
Sum of electronic and thermal Enthalpies -730.011205 Eh
Sum of electronic and thermal Free Energies -730.072664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2185 0.3114 1.0869 1.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5882 -98.2056 -106.8834 -3.3487 2.4055 5.2195

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