GENERAL INFO

Title: 000143014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 I 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: -179.849206139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9949 -1.3273 -0.4558 3.3074

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2287 -70.8238 -66.8699 -1.2349 0.0446 0.0987

JOB |

Energies

Energy Value Units
SCF Done: -179.849238304 Eh
Zero-point correction 0.110509 Eh
Thermal correction to Energy 0.118866 Eh
Thermal correction to Enthalpy 0.119811 Eh
Thermal correction to Gibbs Free Energy 0.073498 Eh
Sum of electronic and zero-point Energies -179.738730 Eh
Sum of electronic and thermal Energies -179.730372 Eh
Sum of electronic and thermal Enthalpies -179.729428 Eh
Sum of electronic and thermal Free Energies -179.775740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8409 3.1795 0.3464 3.3070

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2468 -61.4659 -66.8242 3.3208 0.3363 0.5695

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