GENERAL INFO

Title: 000094219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 2
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: -554.060742691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4834 0.2019 0.5145 1.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9378 -83.6725 -67.1908 5.5408 2.0181 -3.5030

JOB |

Energies

Energy Value Units
SCF Done: -554.060743020 Eh
Zero-point correction 0.185469 Eh
Thermal correction to Energy 0.196415 Eh
Thermal correction to Enthalpy 0.197359 Eh
Thermal correction to Gibbs Free Energy 0.147818 Eh
Sum of electronic and zero-point Energies -553.875274 Eh
Sum of electronic and thermal Energies -553.864328 Eh
Sum of electronic and thermal Enthalpies -553.863384 Eh
Sum of electronic and thermal Free Energies -553.912925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5059 -0.0642 0.4829 1.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0283 -83.8501 -67.7937 4.0053 -1.9970 4.7686

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