GENERAL INFO

Title: 000075021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 I 3 O 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: -378.778649630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3762 1.9197 -0.0182 2.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8155 -98.0834 -111.8809 -0.1889 -0.0301 -0.1698

JOB |

Energies

Energy Value Units
SCF Done: -378.778626850 Eh
Zero-point correction 0.098028 Eh
Thermal correction to Energy 0.110298 Eh
Thermal correction to Enthalpy 0.111242 Eh
Thermal correction to Gibbs Free Energy 0.054870 Eh
Sum of electronic and zero-point Energies -378.680599 Eh
Sum of electronic and thermal Energies -378.668329 Eh
Sum of electronic and thermal Enthalpies -378.667385 Eh
Sum of electronic and thermal Free Energies -378.723757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0735 -2.3621 0.0016 2.3632

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2940 -99.8623 -111.8840 -4.1349 0.0005 0.0052

Report data Creative Commons License
This HTML file Creative Commons License