GENERAL INFO

Title: 000088542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -473.460178767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5041 -1.4234 0.0007 2.0708

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8187 -88.6845 -88.5629 -5.9485 0.0037 0.0065

JOB |

Energies

Energy Value Units
SCF Done: -473.460166757 Eh
Zero-point correction 0.167397 Eh
Thermal correction to Energy 0.177430 Eh
Thermal correction to Enthalpy 0.178374 Eh
Thermal correction to Gibbs Free Energy 0.129524 Eh
Sum of electronic and zero-point Energies -473.292770 Eh
Sum of electronic and thermal Energies -473.282737 Eh
Sum of electronic and thermal Enthalpies -473.281793 Eh
Sum of electronic and thermal Free Energies -473.330643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8370 0.9561 -0.0003 2.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6150 -84.5876 -88.5618 3.9667 -0.0035 0.0048

Report data Creative Commons License
This HTML file Creative Commons License