GENERAL INFO

Title: 000136471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -127.298639906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3433 -1.1261 -0.0004 1.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5786 -36.3116 -39.6550 -2.4925 0.0018 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -127.298654054 Eh
Zero-point correction 0.045425 Eh
Thermal correction to Energy 0.050303 Eh
Thermal correction to Enthalpy 0.051247 Eh
Thermal correction to Gibbs Free Energy 0.015818 Eh
Sum of electronic and zero-point Energies -127.253229 Eh
Sum of electronic and thermal Energies -127.248351 Eh
Sum of electronic and thermal Enthalpies -127.247407 Eh
Sum of electronic and thermal Free Energies -127.282836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4796 0.9393 0.0004 1.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9891 -35.4791 -39.6546 0.8823 -0.0023 -0.0008

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