GENERAL INFO

Title: 000185353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111143
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: -553.999235449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5774 -0.8152 0.6254 3.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3689 -64.8221 -76.4875 7.2519 14.0207 -2.5783

JOB |

Energies

Energy Value Units
SCF Done: -553.999224279 Eh
Zero-point correction 0.179853 Eh
Thermal correction to Energy 0.192415 Eh
Thermal correction to Enthalpy 0.193360 Eh
Thermal correction to Gibbs Free Energy 0.140588 Eh
Sum of electronic and zero-point Energies -553.819371 Eh
Sum of electronic and thermal Energies -553.806809 Eh
Sum of electronic and thermal Enthalpies -553.805865 Eh
Sum of electronic and thermal Free Energies -553.858636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5256 -0.3681 1.1349 3.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6011 -69.8128 -73.6351 11.7488 9.4639 -6.9982

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