GENERAL INFO

Title: 000242203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO3
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: -706.495489696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6750 0.8477 -1.0401 3.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4044 -71.3093 -90.6181 -9.1195 -2.8492 2.4845

JOB |

Energies

Energy Value Units
SCF Done: -706.495475448 Eh
Zero-point correction 0.220781 Eh
Thermal correction to Energy 0.235921 Eh
Thermal correction to Enthalpy 0.236865 Eh
Thermal correction to Gibbs Free Energy 0.177068 Eh
Sum of electronic and zero-point Energies -706.274695 Eh
Sum of electronic and thermal Energies -706.259554 Eh
Sum of electronic and thermal Enthalpies -706.258610 Eh
Sum of electronic and thermal Free Energies -706.318407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6377 -1.0705 0.9629 3.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9818 -72.4004 -90.4886 10.0681 3.4351 3.0776

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