GENERAL INFO

Title: 000243097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147984
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: -670.613200710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3533 -1.2377 -1.7046 2.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3711 -88.7631 -85.2245 4.5426 1.6625 0.4556

JOB |

Energies

Energy Value Units
SCF Done: -670.613133336 Eh
Zero-point correction 0.247416 Eh
Thermal correction to Energy 0.261199 Eh
Thermal correction to Enthalpy 0.262143 Eh
Thermal correction to Gibbs Free Energy 0.205894 Eh
Sum of electronic and zero-point Energies -670.365718 Eh
Sum of electronic and thermal Energies -670.351934 Eh
Sum of electronic and thermal Enthalpies -670.350990 Eh
Sum of electronic and thermal Free Energies -670.407239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3390 -0.6527 -2.0125 2.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0276 -88.3469 -85.4422 3.7785 2.7697 -0.6184

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