GENERAL INFO

Title: 000033643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -129.772304479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4522 0.4934 -0.0119 2.5014

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0915 -40.6427 -41.1284 -0.2861 -0.0179 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -129.772286599 Eh
Zero-point correction 0.092488 Eh
Thermal correction to Energy 0.098205 Eh
Thermal correction to Enthalpy 0.099149 Eh
Thermal correction to Gibbs Free Energy 0.061767 Eh
Sum of electronic and zero-point Energies -129.679799 Eh
Sum of electronic and thermal Energies -129.674082 Eh
Sum of electronic and thermal Enthalpies -129.673138 Eh
Sum of electronic and thermal Free Energies -129.710520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4684 0.4056 0.0001 2.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2715 -40.6453 -41.1284 1.0357 0.0009 0.0005

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