GENERAL INFO

Title: 000280950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176203
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: -554.072237366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7143 0.6447 -1.7620 2.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9805 -82.4166 -65.2938 5.4899 2.1262 -1.8845

JOB |

Energies

Energy Value Units
SCF Done: -554.072217239 Eh
Zero-point correction 0.185908 Eh
Thermal correction to Energy 0.196426 Eh
Thermal correction to Enthalpy 0.197371 Eh
Thermal correction to Gibbs Free Energy 0.149491 Eh
Sum of electronic and zero-point Energies -553.886309 Eh
Sum of electronic and thermal Energies -553.875791 Eh
Sum of electronic and thermal Enthalpies -553.874847 Eh
Sum of electronic and thermal Free Energies -553.922727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6421 -0.9070 1.7145 2.5414

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6312 -80.9019 -65.3206 -6.3583 -2.6115 -2.2288

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