GENERAL INFO

Title: 000226029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6I2
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: -330.840322218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1487 0.0028 -0.0009 3.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5961 -89.9846 -86.6067 -0.0010 -0.0043 -3.8280

JOB |

Energies

Energy Value Units
SCF Done: -330.840223857 Eh
Zero-point correction 0.111913 Eh
Thermal correction to Energy 0.121168 Eh
Thermal correction to Enthalpy 0.122112 Eh
Thermal correction to Gibbs Free Energy 0.073139 Eh
Sum of electronic and zero-point Energies -330.728311 Eh
Sum of electronic and thermal Energies -330.719056 Eh
Sum of electronic and thermal Enthalpies -330.718111 Eh
Sum of electronic and thermal Free Energies -330.767085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 3.1479 0.0000 3.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6397 -77.7350 -85.9466 -0.0014 -3.4648 -0.0007

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