GENERAL INFO

Title: 000245417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO2
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: -789.562473829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6922 -2.1182 -1.1875 2.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7656 -115.2937 -104.7941 -1.2036 0.1888 2.7252

JOB |

Energies

Energy Value Units
SCF Done: -789.562458265 Eh
Zero-point correction 0.352014 Eh
Thermal correction to Energy 0.370973 Eh
Thermal correction to Enthalpy 0.371917 Eh
Thermal correction to Gibbs Free Energy 0.302243 Eh
Sum of electronic and zero-point Energies -789.210444 Eh
Sum of electronic and thermal Energies -789.191485 Eh
Sum of electronic and thermal Enthalpies -789.190541 Eh
Sum of electronic and thermal Free Energies -789.260216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6152 2.3712 -0.6116 2.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0144 -113.6781 -106.8785 -1.3965 -0.5777 -4.8895

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