GENERAL INFO

Title: 000286085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178775
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: -630.137667597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4372 -0.4381 -0.0079 1.5025

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0626 -99.1670 -74.9838 -5.5647 -0.1572 -0.6557

JOB |

Energies

Energy Value Units
SCF Done: -630.137629440 Eh
Zero-point correction 0.195499 Eh
Thermal correction to Energy 0.207555 Eh
Thermal correction to Enthalpy 0.208499 Eh
Thermal correction to Gibbs Free Energy 0.156369 Eh
Sum of electronic and zero-point Energies -629.942131 Eh
Sum of electronic and thermal Energies -629.930075 Eh
Sum of electronic and thermal Enthalpies -629.929131 Eh
Sum of electronic and thermal Free Energies -629.981261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4725 -0.2999 0.0082 1.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5518 -99.9194 -74.9673 -1.9064 0.0293 0.2132

Report data Creative Commons License
This HTML file Creative Commons License