GENERAL INFO

Title: 000011166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -128.547836915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0714 -0.9797 0.1166 2.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6226 -39.8058 -38.5284 1.3774 -0.6903 0.6597

JOB |

Energies

Energy Value Units
SCF Done: -128.547808419 Eh
Zero-point correction 0.069259 Eh
Thermal correction to Energy 0.074373 Eh
Thermal correction to Enthalpy 0.075317 Eh
Thermal correction to Gibbs Free Energy 0.039140 Eh
Sum of electronic and zero-point Energies -128.478549 Eh
Sum of electronic and thermal Energies -128.473435 Eh
Sum of electronic and thermal Enthalpies -128.472491 Eh
Sum of electronic and thermal Free Energies -128.508669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1699 0.7448 -0.0322 2.2944

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1039 -39.4451 -38.3939 -0.0267 0.4686 -0.4070

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