GENERAL INFO

Title: 000222630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3I2NO2
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: -457.852628309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6741 -1.4121 -0.0002 3.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2946 -85.2787 -93.3436 -1.2528 0.0000 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -457.852620640 Eh
Zero-point correction 0.078958 Eh
Thermal correction to Energy 0.089269 Eh
Thermal correction to Enthalpy 0.090213 Eh
Thermal correction to Gibbs Free Energy 0.039009 Eh
Sum of electronic and zero-point Energies -457.773662 Eh
Sum of electronic and thermal Energies -457.763352 Eh
Sum of electronic and thermal Enthalpies -457.762407 Eh
Sum of electronic and thermal Free Energies -457.813611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6981 -1.3474 -0.0002 3.9360

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8388 -84.1007 -93.3436 -1.6847 -0.0007 -0.0011

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