GENERAL INFO

Title: 000011537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 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: -100.113571106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7787 -50.4238 -55.9472 1.0670 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -100.113608343 Eh
Zero-point correction 0.031036 Eh
Thermal correction to Energy 0.036323 Eh
Thermal correction to Enthalpy 0.037268 Eh
Thermal correction to Gibbs Free Energy -0.001216 Eh
Sum of electronic and zero-point Energies -100.082572 Eh
Sum of electronic and thermal Energies -100.077285 Eh
Sum of electronic and thermal Enthalpies -100.076341 Eh
Sum of electronic and thermal Free Energies -100.114824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7202 -50.4805 -55.9469 -1.0753 0.0000 0.0000

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