GENERAL INFO

Title: 000146971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 I 1
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -473.480709746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9204 -0.6440 -0.0001 2.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8474 -78.1647 -94.8110 -0.1679 -0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -473.480717544 Eh
Zero-point correction 0.169126 Eh
Thermal correction to Energy 0.179289 Eh
Thermal correction to Enthalpy 0.180234 Eh
Thermal correction to Gibbs Free Energy 0.131658 Eh
Sum of electronic and zero-point Energies -473.311591 Eh
Sum of electronic and thermal Energies -473.301428 Eh
Sum of electronic and thermal Enthalpies -473.300484 Eh
Sum of electronic and thermal Free Energies -473.349059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8880 0.7353 0.0001 2.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5082 -78.2605 -94.8109 0.5824 0.0005 0.0002

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