GENERAL INFO

Title: 000114427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -321.246522927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7250 -1.2778 -1.8565 2.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0866 -65.8975 -70.4622 -3.8545 -5.2790 -4.3039

JOB |

Energies

Energy Value Units
SCF Done: -321.246535594 Eh
Zero-point correction 0.144300 Eh
Thermal correction to Energy 0.153102 Eh
Thermal correction to Enthalpy 0.154046 Eh
Thermal correction to Gibbs Free Energy 0.108051 Eh
Sum of electronic and zero-point Energies -321.102235 Eh
Sum of electronic and thermal Energies -321.093433 Eh
Sum of electronic and thermal Enthalpies -321.092489 Eh
Sum of electronic and thermal Free Energies -321.138485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3425 1.3706 0.8302 2.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0853 -66.1346 -65.0217 3.3528 2.0052 -2.3007

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