GENERAL INFO

Title: 000292842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO2
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: -675.299977310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3827 -1.6912 -1.0766 4.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1768 -89.5443 -96.8229 -6.2593 -3.5343 -0.5509

JOB |

Energies

Energy Value Units
SCF Done: -675.299984992 Eh
Zero-point correction 0.338025 Eh
Thermal correction to Energy 0.353807 Eh
Thermal correction to Enthalpy 0.354751 Eh
Thermal correction to Gibbs Free Energy 0.294930 Eh
Sum of electronic and zero-point Energies -674.961960 Eh
Sum of electronic and thermal Energies -674.946178 Eh
Sum of electronic and thermal Enthalpies -674.945234 Eh
Sum of electronic and thermal Free Energies -675.005055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3997 1.6776 -1.0268 4.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6787 -89.5210 -96.7043 -6.2886 3.3493 0.4055

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