GENERAL INFO

Title: 000258212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO2
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: -671.809802323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4375 -4.9271 0.0243 5.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5684 -85.3504 -92.6895 0.1996 2.7578 -2.6097

JOB |

Energies

Energy Value Units
SCF Done: -671.809796739 Eh
Zero-point correction 0.267820 Eh
Thermal correction to Energy 0.282691 Eh
Thermal correction to Enthalpy 0.283635 Eh
Thermal correction to Gibbs Free Energy 0.225846 Eh
Sum of electronic and zero-point Energies -671.541976 Eh
Sum of electronic and thermal Energies -671.527106 Eh
Sum of electronic and thermal Enthalpies -671.526162 Eh
Sum of electronic and thermal Free Energies -671.583951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9746 4.7357 0.1319 5.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8520 -86.1435 -92.9850 0.0544 -2.0756 -3.0902

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