GENERAL INFO

Title: 000236021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO2
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: -554.088819641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2775 1.3478 -0.0251 5.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8920 -66.5238 -74.4197 -6.8900 -0.0923 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -554.088820632 Eh
Zero-point correction 0.183582 Eh
Thermal correction to Energy 0.195649 Eh
Thermal correction to Enthalpy 0.196593 Eh
Thermal correction to Gibbs Free Energy 0.146209 Eh
Sum of electronic and zero-point Energies -553.905239 Eh
Sum of electronic and thermal Energies -553.893172 Eh
Sum of electronic and thermal Enthalpies -553.892227 Eh
Sum of electronic and thermal Free Energies -553.942612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2547 1.4342 0.0233 5.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9911 -66.8057 -74.4197 6.8949 -0.0912 0.0017

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