GENERAL INFO

Title: 000244438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149238
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: -554.045673780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9632 -2.7930 -0.0017 2.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8993 -66.9315 -74.2154 20.6928 0.0059 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -554.045668676 Eh
Zero-point correction 0.183656 Eh
Thermal correction to Energy 0.195377 Eh
Thermal correction to Enthalpy 0.196321 Eh
Thermal correction to Gibbs Free Energy 0.146028 Eh
Sum of electronic and zero-point Energies -553.862013 Eh
Sum of electronic and thermal Energies -553.850292 Eh
Sum of electronic and thermal Enthalpies -553.849348 Eh
Sum of electronic and thermal Free Energies -553.899641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7862 2.8480 0.0017 2.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3239 -69.4541 -74.2155 -20.4140 -0.0060 -0.0024

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