GENERAL INFO

Title: 000214626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7NO2
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: -627.736411019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9544 -2.5132 -0.0008 4.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9527 -88.0194 -81.3315 9.0154 -0.0025 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -627.736400311 Eh
Zero-point correction 0.149566 Eh
Thermal correction to Energy 0.161163 Eh
Thermal correction to Enthalpy 0.162107 Eh
Thermal correction to Gibbs Free Energy 0.111685 Eh
Sum of electronic and zero-point Energies -627.586834 Eh
Sum of electronic and thermal Energies -627.575237 Eh
Sum of electronic and thermal Enthalpies -627.574293 Eh
Sum of electronic and thermal Free Energies -627.624716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9992 -2.4414 -0.0008 4.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1117 -88.4964 -81.3312 8.6276 -0.0026 -0.0026

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