GENERAL INFO

Title: 000208823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 I 3 N 2 O 5
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: -943.360037270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6759 -1.4232 -5.7214 6.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9082 -150.6323 -166.5178 11.0116 -7.3308 20.8347

JOB |

Energies

Energy Value Units
SCF Done: -943.359982443 Eh
Zero-point correction 0.189035 Eh
Thermal correction to Energy 0.212164 Eh
Thermal correction to Enthalpy 0.213108 Eh
Thermal correction to Gibbs Free Energy 0.129608 Eh
Sum of electronic and zero-point Energies -943.170947 Eh
Sum of electronic and thermal Energies -943.147818 Eh
Sum of electronic and thermal Enthalpies -943.146874 Eh
Sum of electronic and thermal Free Energies -943.230375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5876 2.1005 -5.5508 6.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0958 -145.5753 -176.3132 10.6762 8.5801 -18.6553

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