GENERAL INFO

Title: 000149287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 I 1 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: -621.578561876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2606 -6.3519 -0.0003 8.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1156 -90.1172 -97.4351 6.8691 -0.0005 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -621.578567592 Eh
Zero-point correction 0.145096 Eh
Thermal correction to Energy 0.157476 Eh
Thermal correction to Enthalpy 0.158420 Eh
Thermal correction to Gibbs Free Energy 0.104817 Eh
Sum of electronic and zero-point Energies -621.433471 Eh
Sum of electronic and thermal Energies -621.421091 Eh
Sum of electronic and thermal Enthalpies -621.420147 Eh
Sum of electronic and thermal Free Energies -621.473751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7748 7.7671 -0.0009 8.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8033 -82.9123 -97.4349 -7.5345 0.0030 0.0022

Report data Creative Commons License
This HTML file Creative Commons License