GENERAL INFO

Title: 000087073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -360.491851848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5434 -0.2360 0.0002 2.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4335 -69.3853 -79.4482 -0.1787 -0.0003 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -360.491796908 Eh
Zero-point correction 0.171189 Eh
Thermal correction to Energy 0.181659 Eh
Thermal correction to Enthalpy 0.182603 Eh
Thermal correction to Gibbs Free Energy 0.133183 Eh
Sum of electronic and zero-point Energies -360.320608 Eh
Sum of electronic and thermal Energies -360.310138 Eh
Sum of electronic and thermal Enthalpies -360.309194 Eh
Sum of electronic and thermal Free Energies -360.358614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5502 0.1479 0.0002 2.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6187 -69.3636 -79.4485 0.4520 0.0010 0.0027

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