GENERAL INFO

Title: 000205488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5I2NO2
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: -497.228050183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6490 -4.4074 1.3007 4.8822

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0378 -97.6938 -101.1382 11.5394 -4.3147 -2.9563

JOB |

Energies

Energy Value Units
SCF Done: -497.228155247 Eh
Zero-point correction 0.108053 Eh
Thermal correction to Energy 0.119708 Eh
Thermal correction to Enthalpy 0.120652 Eh
Thermal correction to Gibbs Free Energy 0.066654 Eh
Sum of electronic and zero-point Energies -497.120102 Eh
Sum of electronic and thermal Energies -497.108448 Eh
Sum of electronic and thermal Enthalpies -497.107503 Eh
Sum of electronic and thermal Free Energies -497.161501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3152 2.2827 0.0011 4.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4218 -82.0464 -102.4948 16.1656 0.0018 0.0049

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