GENERAL INFO

Title: 000077529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 I 1 N 1 O 1
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: -411.239882794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7343 -1.5950 2.1187 3.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3610 -73.3847 -75.1592 -7.1806 7.6581 -0.0241

JOB |

Energies

Energy Value Units
SCF Done: -411.239869171 Eh
Zero-point correction 0.114692 Eh
Thermal correction to Energy 0.123850 Eh
Thermal correction to Enthalpy 0.124794 Eh
Thermal correction to Gibbs Free Energy 0.078184 Eh
Sum of electronic and zero-point Energies -411.125177 Eh
Sum of electronic and thermal Energies -411.116019 Eh
Sum of electronic and thermal Enthalpies -411.115075 Eh
Sum of electronic and thermal Free Energies -411.161686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4001 -2.0511 1.9685 3.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6264 -66.0797 -76.7072 12.7709 -1.8941 5.2449

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