GENERAL INFO

Title: 000228473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO2
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: -630.188964647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4678 -0.8653 -0.2852 1.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9540 -76.8425 -84.6211 -6.2872 -2.5863 3.0855

JOB |

Energies

Energy Value Units
SCF Done: -630.188943729 Eh
Zero-point correction 0.195924 Eh
Thermal correction to Energy 0.208568 Eh
Thermal correction to Enthalpy 0.209512 Eh
Thermal correction to Gibbs Free Energy 0.155722 Eh
Sum of electronic and zero-point Energies -629.993020 Eh
Sum of electronic and thermal Energies -629.980376 Eh
Sum of electronic and thermal Enthalpies -629.979431 Eh
Sum of electronic and thermal Free Energies -630.033221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3889 -0.9473 0.0177 1.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0484 -74.7420 -85.7080 -7.4212 -0.0418 -0.0071

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