GENERAL INFO

Title: 000257896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO2
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: -670.533656778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3057 -3.9527 -1.5238 4.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7041 -101.7027 -86.5861 3.6154 1.9255 -2.2864

JOB |

Energies

Energy Value Units
SCF Done: -670.533646930 Eh
Zero-point correction 0.248155 Eh
Thermal correction to Energy 0.261423 Eh
Thermal correction to Enthalpy 0.262367 Eh
Thermal correction to Gibbs Free Energy 0.206779 Eh
Sum of electronic and zero-point Energies -670.285491 Eh
Sum of electronic and thermal Energies -670.272224 Eh
Sum of electronic and thermal Enthalpies -670.271279 Eh
Sum of electronic and thermal Free Energies -670.326868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5516 -4.1376 -0.3548 4.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6461 -102.1157 -86.5109 2.0691 1.0783 2.3337

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