GENERAL INFO

Title: 000068976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 I 1
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -89.2877630451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4495 0.2616 0.0000 1.4729

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1779 -31.0493 -35.9185 0.6802 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -89.2877644572 Eh
Zero-point correction 0.040823 Eh
Thermal correction to Energy 0.044642 Eh
Thermal correction to Enthalpy 0.045586 Eh
Thermal correction to Gibbs Free Energy 0.013254 Eh
Sum of electronic and zero-point Energies -89.246942 Eh
Sum of electronic and thermal Energies -89.243123 Eh
Sum of electronic and thermal Enthalpies -89.242179 Eh
Sum of electronic and thermal Free Energies -89.274511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1274 -1.4670 0.0000 1.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1645 -26.7235 -35.9180 -0.7380 0.0000 0.0000

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