GENERAL INFO

Title: 000073707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 I 4
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: -240.754736397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 0.0010 -0.0001 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0544 -122.0571 -107.9161 -0.0002 0.0482 0.0624

JOB |

Energies

Energy Value Units
SCF Done: -240.754729834 Eh
Zero-point correction 0.118889 Eh
Thermal correction to Energy 0.130959 Eh
Thermal correction to Enthalpy 0.131904 Eh
Thermal correction to Gibbs Free Energy 0.073398 Eh
Sum of electronic and zero-point Energies -240.635840 Eh
Sum of electronic and thermal Energies -240.623770 Eh
Sum of electronic and thermal Enthalpies -240.622826 Eh
Sum of electronic and thermal Free Energies -240.681332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0021 0.0001 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0574 -122.0546 -107.9157 -0.0002 -0.0005 0.0030

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