GENERAL INFO

Title: 000136437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69618
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: -127.294406229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1221 0.0003 0.0001 1.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7917 -39.1381 -39.1379 -0.0004 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -127.294418008 Eh
Zero-point correction 0.045847 Eh
Thermal correction to Energy 0.051143 Eh
Thermal correction to Enthalpy 0.052088 Eh
Thermal correction to Gibbs Free Energy 0.016472 Eh
Sum of electronic and zero-point Energies -127.248571 Eh
Sum of electronic and thermal Energies -127.243275 Eh
Sum of electronic and thermal Enthalpies -127.242330 Eh
Sum of electronic and thermal Free Energies -127.277946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0627 0.1054 0.3443 1.1220

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.9544 -39.0081 -37.7521 1.3062 4.2747 0.4235

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