GENERAL INFO

Title: 000281494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175827
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: -669.309090698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6007 -1.9536 3.2345 4.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3258 -83.0237 -94.9055 -5.0779 15.9529 1.8173

JOB |

Energies

Energy Value Units
SCF Done: -669.309064055 Eh
Zero-point correction 0.220004 Eh
Thermal correction to Energy 0.234328 Eh
Thermal correction to Enthalpy 0.235272 Eh
Thermal correction to Gibbs Free Energy 0.178920 Eh
Sum of electronic and zero-point Energies -669.089060 Eh
Sum of electronic and thermal Energies -669.074736 Eh
Sum of electronic and thermal Enthalpies -669.073792 Eh
Sum of electronic and thermal Free Energies -669.130144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5036 1.8666 -3.3601 4.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7068 -82.7801 -96.6807 5.0859 -16.0226 1.6776

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