GENERAL INFO

Title: 000230670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO2
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: -674.172018678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1530 -1.7056 2.9058 3.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5306 -105.0537 -93.1674 17.9059 -13.1844 1.0748

JOB |

Energies

Energy Value Units
SCF Done: -674.171958120 Eh
Zero-point correction 0.309182 Eh
Thermal correction to Energy 0.327118 Eh
Thermal correction to Enthalpy 0.328063 Eh
Thermal correction to Gibbs Free Energy 0.259478 Eh
Sum of electronic and zero-point Energies -673.862776 Eh
Sum of electronic and thermal Energies -673.844840 Eh
Sum of electronic and thermal Enthalpies -673.843896 Eh
Sum of electronic and thermal Free Energies -673.912480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1329 -2.0488 2.6759 3.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0431 -106.0298 -92.8670 19.5137 -11.6094 -0.2126

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