GENERAL INFO

Title: 000012098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -281.993948755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2244 -0.0001 -1.4085 2.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0946 -56.7543 -64.2339 -0.0005 -5.3650 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -281.993898752 Eh
Zero-point correction 0.116605 Eh
Thermal correction to Energy 0.123945 Eh
Thermal correction to Enthalpy 0.124890 Eh
Thermal correction to Gibbs Free Energy 0.081968 Eh
Sum of electronic and zero-point Energies -281.877294 Eh
Sum of electronic and thermal Energies -281.869953 Eh
Sum of electronic and thermal Enthalpies -281.869009 Eh
Sum of electronic and thermal Free Energies -281.911930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4185 0.0000 1.0403 2.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1301 -56.7541 -62.2913 0.0000 -2.9857 0.0000

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