GENERAL INFO

Title: 000222954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7I2NO
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -461.318381902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8220 4.2721 0.0057 4.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7615 -95.6168 -103.1545 -12.2163 -0.0132 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -461.318300816 Eh
Zero-point correction 0.131080 Eh
Thermal correction to Energy 0.142876 Eh
Thermal correction to Enthalpy 0.143820 Eh
Thermal correction to Gibbs Free Energy 0.089135 Eh
Sum of electronic and zero-point Energies -461.187221 Eh
Sum of electronic and thermal Energies -461.175425 Eh
Sum of electronic and thermal Enthalpies -461.174481 Eh
Sum of electronic and thermal Free Energies -461.229166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1795 4.1012 -0.0003 4.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0305 -73.1897 -103.1536 2.1684 0.0008 -0.0009

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