GENERAL INFO

Title: 000141646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73194
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: -321.246009241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8501 0.0680 -0.0004 2.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6145 -62.5544 -72.5673 0.8564 0.0014 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -321.245998191 Eh
Zero-point correction 0.142539 Eh
Thermal correction to Energy 0.152027 Eh
Thermal correction to Enthalpy 0.152971 Eh
Thermal correction to Gibbs Free Energy 0.106199 Eh
Sum of electronic and zero-point Energies -321.103459 Eh
Sum of electronic and thermal Energies -321.093971 Eh
Sum of electronic and thermal Enthalpies -321.093027 Eh
Sum of electronic and thermal Free Energies -321.139799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8481 0.1210 0.0004 2.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3748 -62.4842 -72.5671 -0.4513 -0.0024 -0.0010

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