GENERAL INFO

Title: 000286609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185449
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: -675.343187272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3269 1.4264 0.4033 4.5737

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7493 -92.4067 -88.8286 -1.9676 -3.5488 4.8226

JOB |

Energies

Energy Value Units
SCF Done: -675.343150137 Eh
Zero-point correction 0.334933 Eh
Thermal correction to Energy 0.351919 Eh
Thermal correction to Enthalpy 0.352864 Eh
Thermal correction to Gibbs Free Energy 0.289994 Eh
Sum of electronic and zero-point Energies -675.008217 Eh
Sum of electronic and thermal Energies -674.991231 Eh
Sum of electronic and thermal Enthalpies -674.990287 Eh
Sum of electronic and thermal Free Energies -675.053156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3044 1.3598 -0.7383 4.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4671 -94.7990 -86.3683 1.2237 -3.8241 -2.9543

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