GENERAL INFO

Title: 000272309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO2
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: -672.962202458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0553 4.1806 -1.7657 4.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6839 -88.6139 -91.7524 6.5441 -2.3430 -1.9427

JOB |

Energies

Energy Value Units
SCF Done: -672.962184218 Eh
Zero-point correction 0.289067 Eh
Thermal correction to Energy 0.305411 Eh
Thermal correction to Enthalpy 0.306355 Eh
Thermal correction to Gibbs Free Energy 0.243804 Eh
Sum of electronic and zero-point Energies -672.673118 Eh
Sum of electronic and thermal Energies -672.656774 Eh
Sum of electronic and thermal Enthalpies -672.655830 Eh
Sum of electronic and thermal Free Energies -672.718380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4108 -4.4389 -0.1402 4.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3649 -87.1970 -92.6458 -5.4195 -0.3881 0.1865

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