GENERAL INFO

Title: 000124455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 I 1 O 5
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: -813.484485544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7439 -0.4134 1.3517 1.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1199 -102.3065 -117.6272 5.6221 -12.3900 0.2494

JOB |

Energies

Energy Value Units
SCF Done: -813.484538347 Eh
Zero-point correction 0.221910 Eh
Thermal correction to Energy 0.241393 Eh
Thermal correction to Enthalpy 0.242338 Eh
Thermal correction to Gibbs Free Energy 0.172630 Eh
Sum of electronic and zero-point Energies -813.262628 Eh
Sum of electronic and thermal Energies -813.243145 Eh
Sum of electronic and thermal Enthalpies -813.242201 Eh
Sum of electronic and thermal Free Energies -813.311908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1329 0.8232 -1.3625 1.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3245 -106.9432 -118.7457 0.4916 8.3683 8.6706

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