GENERAL INFO

Title: 000286525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO3
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: -744.547501301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5922 -1.0693 3.3672 3.8752

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9818 -93.9129 -93.2354 -1.6661 0.8361 1.2836

JOB |

Energies

Energy Value Units
SCF Done: -744.547476791 Eh
Zero-point correction 0.226074 Eh
Thermal correction to Energy 0.241906 Eh
Thermal correction to Enthalpy 0.242850 Eh
Thermal correction to Gibbs Free Energy 0.179549 Eh
Sum of electronic and zero-point Energies -744.321402 Eh
Sum of electronic and thermal Energies -744.305571 Eh
Sum of electronic and thermal Enthalpies -744.304627 Eh
Sum of electronic and thermal Free Energies -744.367928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1262 3.2274 0.2844 3.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8565 -93.5549 -93.4709 -1.3757 -1.8470 -1.0903

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