GENERAL INFO

Title: 000075025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 I 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: -473.458280176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3126 1.6494 -0.0001 1.6787

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9533 -90.6356 -88.4776 2.1850 0.0001 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -473.458291683 Eh
Zero-point correction 0.167347 Eh
Thermal correction to Energy 0.177400 Eh
Thermal correction to Enthalpy 0.178344 Eh
Thermal correction to Gibbs Free Energy 0.129634 Eh
Sum of electronic and zero-point Energies -473.290944 Eh
Sum of electronic and thermal Energies -473.280892 Eh
Sum of electronic and thermal Enthalpies -473.279948 Eh
Sum of electronic and thermal Free Energies -473.328658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2152 1.6644 0.0001 1.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4424 -85.0115 -88.4771 -5.0606 -0.0012 -0.0041

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