GENERAL INFO

Title: 000297186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189162
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: -670.532688387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7878 -0.5915 -2.0713 2.2936

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6937 -88.5803 -87.4701 6.7294 2.4186 -3.2798

JOB |

Energies

Energy Value Units
SCF Done: -670.532652165 Eh
Zero-point correction 0.246842 Eh
Thermal correction to Energy 0.260348 Eh
Thermal correction to Enthalpy 0.261292 Eh
Thermal correction to Gibbs Free Energy 0.205762 Eh
Sum of electronic and zero-point Energies -670.285810 Eh
Sum of electronic and thermal Energies -670.272305 Eh
Sum of electronic and thermal Enthalpies -670.271360 Eh
Sum of electronic and thermal Free Energies -670.326890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7777 0.3864 -2.1233 2.2940

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0112 -88.3265 -88.2822 6.1147 -2.7701 3.4373

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