GENERAL INFO

Title: 000056149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 I 2 O 3
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: -634.802548953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0365 -1.8329 2.2134 4.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6410 -109.0905 -122.5909 -3.1475 3.1680 -0.4037

JOB |

Energies

Energy Value Units
SCF Done: -634.802491245 Eh
Zero-point correction 0.178111 Eh
Thermal correction to Energy 0.194300 Eh
Thermal correction to Enthalpy 0.195244 Eh
Thermal correction to Gibbs Free Energy 0.129293 Eh
Sum of electronic and zero-point Energies -634.624380 Eh
Sum of electronic and thermal Energies -634.608191 Eh
Sum of electronic and thermal Enthalpies -634.607247 Eh
Sum of electronic and thermal Free Energies -634.673198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4389 -2.9811 -1.6268 4.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1853 -102.1549 -122.7482 8.1186 3.9226 0.5077

Report data Creative Commons License
This HTML file Creative Commons License