GENERAL INFO

Title: 000228478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142305
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: -669.446965411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3403 -1.7489 -0.0583 2.2042

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8277 -76.2934 -88.9863 -8.3198 -4.6660 -1.4780

JOB |

Energies

Energy Value Units
SCF Done: -669.446963769 Eh
Zero-point correction 0.223286 Eh
Thermal correction to Energy 0.237801 Eh
Thermal correction to Enthalpy 0.238745 Eh
Thermal correction to Gibbs Free Energy 0.180410 Eh
Sum of electronic and zero-point Energies -669.223678 Eh
Sum of electronic and thermal Energies -669.209163 Eh
Sum of electronic and thermal Enthalpies -669.208219 Eh
Sum of electronic and thermal Free Energies -669.266554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2902 1.7872 0.0084 2.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1192 -76.1882 -88.7561 8.3093 4.4357 -1.7116

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