GENERAL INFO

Title: 000139730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -551.964629693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1564 -0.0006 0.3686 2.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8802 -91.7573 -110.3343 0.0137 -1.9101 0.0248

JOB |

Energies

Energy Value Units
SCF Done: -551.964600426 Eh
Zero-point correction 0.223700 Eh
Thermal correction to Energy 0.237342 Eh
Thermal correction to Enthalpy 0.238287 Eh
Thermal correction to Gibbs Free Energy 0.178151 Eh
Sum of electronic and zero-point Energies -551.740901 Eh
Sum of electronic and thermal Energies -551.727258 Eh
Sum of electronic and thermal Enthalpies -551.726314 Eh
Sum of electronic and thermal Free Energies -551.786449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1700 0.0014 0.2775 2.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3649 -91.7575 -110.4554 0.0016 2.6191 -0.0090

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