GENERAL INFO

Title: 000268500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO2
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: -669.449756401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5444 0.8227 -0.9601 2.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0065 -84.6274 -93.3417 6.6686 7.0256 -2.4327

JOB |

Energies

Energy Value Units
SCF Done: -669.449721866 Eh
Zero-point correction 0.224914 Eh
Thermal correction to Energy 0.238403 Eh
Thermal correction to Enthalpy 0.239347 Eh
Thermal correction to Gibbs Free Energy 0.184433 Eh
Sum of electronic and zero-point Energies -669.224808 Eh
Sum of electronic and thermal Energies -669.211319 Eh
Sum of electronic and thermal Enthalpies -669.210374 Eh
Sum of electronic and thermal Free Energies -669.265289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5001 0.8799 -1.0230 2.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6484 -84.4810 -93.0384 7.3247 6.5814 -2.5623

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