GENERAL INFO

Title: 000226199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO2
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: -628.991225149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4095 -1.5587 -0.1994 3.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7213 -67.3461 -85.9363 -7.1878 -0.0017 -0.8571

JOB |

Energies

Energy Value Units
SCF Done: -628.991225358 Eh
Zero-point correction 0.174809 Eh
Thermal correction to Energy 0.186237 Eh
Thermal correction to Enthalpy 0.187181 Eh
Thermal correction to Gibbs Free Energy 0.136143 Eh
Sum of electronic and zero-point Energies -628.816416 Eh
Sum of electronic and thermal Energies -628.804989 Eh
Sum of electronic and thermal Enthalpies -628.804045 Eh
Sum of electronic and thermal Free Energies -628.855083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3848 -1.6107 0.2069 3.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8830 -67.7078 -85.9616 7.4997 -0.1253 0.4715

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