GENERAL INFO

Title: 000138687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -316.894900048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9572 -1.3227 -0.0002 1.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2041 -58.7000 -56.5461 -1.7552 0.0018 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -316.894849457 Eh
Zero-point correction 0.082327 Eh
Thermal correction to Energy 0.090709 Eh
Thermal correction to Enthalpy 0.091653 Eh
Thermal correction to Gibbs Free Energy 0.046552 Eh
Sum of electronic and zero-point Energies -316.812522 Eh
Sum of electronic and thermal Energies -316.804141 Eh
Sum of electronic and thermal Enthalpies -316.803197 Eh
Sum of electronic and thermal Free Energies -316.848297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8918 -1.3678 0.0000 1.6329

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3702 -58.7280 -56.5459 -4.6563 0.0003 -0.0001

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