GENERAL INFO

Title: 000229959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5IN2O2
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: -502.333192429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2659 1.4451 0.0094 5.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2049 -66.8667 -80.8010 5.3868 0.0115 0.0295

JOB |

Energies

Energy Value Units
SCF Done: -502.333062738 Eh
Zero-point correction 0.106398 Eh
Thermal correction to Energy 0.116431 Eh
Thermal correction to Enthalpy 0.117375 Eh
Thermal correction to Gibbs Free Energy 0.068911 Eh
Sum of electronic and zero-point Energies -502.226665 Eh
Sum of electronic and thermal Energies -502.216632 Eh
Sum of electronic and thermal Enthalpies -502.215687 Eh
Sum of electronic and thermal Free Energies -502.264152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0724 2.0223 0.0107 5.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7981 -65.6188 -80.8015 0.4725 -0.0062 0.0360

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