GENERAL INFO

Title: 000217825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131397
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: -671.818360942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1106 0.9096 1.1972 3.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8384 -89.5207 -90.0726 -2.8375 -2.9259 -0.2845

JOB |

Energies

Energy Value Units
SCF Done: -671.818369604 Eh
Zero-point correction 0.266895 Eh
Thermal correction to Energy 0.282969 Eh
Thermal correction to Enthalpy 0.283914 Eh
Thermal correction to Gibbs Free Energy 0.222575 Eh
Sum of electronic and zero-point Energies -671.551475 Eh
Sum of electronic and thermal Energies -671.535400 Eh
Sum of electronic and thermal Enthalpies -671.534456 Eh
Sum of electronic and thermal Free Energies -671.595794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1163 -1.0873 -1.0221 3.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9717 -89.5721 -89.7545 2.8202 2.6647 -0.1936

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