GENERAL INFO

Title: 000223138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9I2NO2
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: -575.722738167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1591 2.3190 0.1558 2.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6016 -113.7951 -114.7205 -2.5799 -0.9880 0.4134

JOB |

Energies

Energy Value Units
SCF Done: -575.722576454 Eh
Zero-point correction 0.163589 Eh
Thermal correction to Energy 0.178728 Eh
Thermal correction to Enthalpy 0.179672 Eh
Thermal correction to Gibbs Free Energy 0.117129 Eh
Sum of electronic and zero-point Energies -575.558987 Eh
Sum of electronic and thermal Energies -575.543849 Eh
Sum of electronic and thermal Enthalpies -575.542904 Eh
Sum of electronic and thermal Free Energies -575.605448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2557 2.5837 0.0454 2.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9755 -112.2206 -114.8052 -9.8026 -0.0307 -0.0835

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