GENERAL INFO

Title: 000263191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167843
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: -670.609218169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5800 0.6604 0.8487 1.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3504 -96.5865 -85.8480 -8.9954 -0.3095 -6.7638

JOB |

Energies

Energy Value Units
SCF Done: -670.609170376 Eh
Zero-point correction 0.244787 Eh
Thermal correction to Energy 0.260207 Eh
Thermal correction to Enthalpy 0.261152 Eh
Thermal correction to Gibbs Free Energy 0.198882 Eh
Sum of electronic and zero-point Energies -670.364384 Eh
Sum of electronic and thermal Energies -670.348963 Eh
Sum of electronic and thermal Enthalpies -670.348019 Eh
Sum of electronic and thermal Free Energies -670.410288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5005 0.7142 -0.9432 1.9108

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6637 -93.5392 -87.7396 9.8116 -1.8941 7.7609

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