GENERAL INFO

Title: 000228474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142309
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: -630.187765989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2717 -0.4056 -0.0922 0.4968

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9488 -71.7816 -85.0343 -5.7305 -1.4344 3.0780

JOB |

Energies

Energy Value Units
SCF Done: -630.187783126 Eh
Zero-point correction 0.195811 Eh
Thermal correction to Energy 0.208523 Eh
Thermal correction to Enthalpy 0.209467 Eh
Thermal correction to Gibbs Free Energy 0.155033 Eh
Sum of electronic and zero-point Energies -629.991972 Eh
Sum of electronic and thermal Energies -629.979260 Eh
Sum of electronic and thermal Enthalpies -629.978316 Eh
Sum of electronic and thermal Free Energies -630.032751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2265 0.4425 -0.0006 0.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0928 -69.8842 -85.7166 5.7582 0.0080 -0.0325

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