GENERAL INFO

Title: 000222629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132498
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: -502.336751981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3600 -2.9115 -0.0020 7.9149

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7247 -71.0135 -80.7408 3.1337 -0.0007 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -502.336771266 Eh
Zero-point correction 0.106613 Eh
Thermal correction to Energy 0.116565 Eh
Thermal correction to Enthalpy 0.117509 Eh
Thermal correction to Gibbs Free Energy 0.069240 Eh
Sum of electronic and zero-point Energies -502.230159 Eh
Sum of electronic and thermal Energies -502.220206 Eh
Sum of electronic and thermal Enthalpies -502.219262 Eh
Sum of electronic and thermal Free Energies -502.267532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5222 5.6708 0.0020 7.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5785 -66.1987 -80.7410 6.4269 0.0043 0.0006

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