GENERAL INFO

Title: 000170152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 I 1 N 1 O 4
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: -790.063163011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3476 -0.2368 0.2848 1.3976

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4641 -122.9010 -113.3686 -1.0302 0.9403 -10.9897

JOB |

Energies

Energy Value Units
SCF Done: -790.063207985 Eh
Zero-point correction 0.170463 Eh
Thermal correction to Energy 0.186058 Eh
Thermal correction to Enthalpy 0.187002 Eh
Thermal correction to Gibbs Free Energy 0.122821 Eh
Sum of electronic and zero-point Energies -789.892745 Eh
Sum of electronic and thermal Energies -789.877150 Eh
Sum of electronic and thermal Enthalpies -789.876205 Eh
Sum of electronic and thermal Free Energies -789.940387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3257 0.0670 -0.4369 1.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2819 -130.0338 -106.0774 0.6213 -3.2848 -1.3803

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