GENERAL INFO

Title: 000086666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 I 1 O 2
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: -356.179343649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4729 -2.2357 2.9393 5.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7716 -59.6615 -60.4617 1.0634 3.0379 -0.3329

JOB |

Energies

Energy Value Units
SCF Done: -356.179300104 Eh
Zero-point correction 0.112804 Eh
Thermal correction to Energy 0.121003 Eh
Thermal correction to Enthalpy 0.121948 Eh
Thermal correction to Gibbs Free Energy 0.077730 Eh
Sum of electronic and zero-point Energies -356.066496 Eh
Sum of electronic and thermal Energies -356.058297 Eh
Sum of electronic and thermal Enthalpies -356.057353 Eh
Sum of electronic and thermal Free Energies -356.101570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9523 4.0001 2.9649 5.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2651 -63.9617 -60.8084 -10.9395 -6.8470 -2.1337

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