GENERAL INFO

Title: 000259745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO2
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: -632.578369860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0997 -1.9420 0.9559 2.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3830 -81.4061 -86.3869 -1.8140 -1.8273 -2.0336

JOB |

Energies

Energy Value Units
SCF Done: -632.578384560 Eh
Zero-point correction 0.240206 Eh
Thermal correction to Energy 0.254489 Eh
Thermal correction to Enthalpy 0.255433 Eh
Thermal correction to Gibbs Free Energy 0.197948 Eh
Sum of electronic and zero-point Energies -632.338178 Eh
Sum of electronic and thermal Energies -632.323896 Eh
Sum of electronic and thermal Enthalpies -632.322952 Eh
Sum of electronic and thermal Free Energies -632.380437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0936 1.7928 -1.2181 2.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6038 -82.3008 -85.8402 1.8338 0.2699 -2.7657

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