GENERAL INFO

Title: 000250522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9NO2
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: -705.125388292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9020 -0.6944 0.0020 2.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9341 -92.3225 -94.3641 8.3211 0.0040 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -705.125414639 Eh
Zero-point correction 0.186733 Eh
Thermal correction to Energy 0.199223 Eh
Thermal correction to Enthalpy 0.200167 Eh
Thermal correction to Gibbs Free Energy 0.147732 Eh
Sum of electronic and zero-point Energies -704.938682 Eh
Sum of electronic and thermal Energies -704.926191 Eh
Sum of electronic and thermal Enthalpies -704.925247 Eh
Sum of electronic and thermal Free Energies -704.977683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9237 0.5976 0.0020 2.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8825 -92.8187 -94.3642 8.0824 -0.0033 0.0019

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