GENERAL INFO

Title: 000219312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128987
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: -628.936813448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0411 1.1341 0.1307 5.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3955 -88.9872 -83.4024 6.3162 0.1868 -0.3874

JOB |

Energies

Energy Value Units
SCF Done: -628.936812992 Eh
Zero-point correction 0.172958 Eh
Thermal correction to Energy 0.184661 Eh
Thermal correction to Enthalpy 0.185605 Eh
Thermal correction to Gibbs Free Energy 0.135017 Eh
Sum of electronic and zero-point Energies -628.763855 Eh
Sum of electronic and thermal Energies -628.752152 Eh
Sum of electronic and thermal Enthalpies -628.751208 Eh
Sum of electronic and thermal Free Energies -628.801796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0483 1.1095 0.0014 5.1688

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3155 -88.8411 -83.3780 6.3211 -0.0160 0.0017

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