GENERAL INFO

Title: 000078082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53381
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: -128.547337754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8717 -0.2613 0.0001 1.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7790 -37.3158 -42.1180 -0.1460 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -128.547298458 Eh
Zero-point correction 0.068683 Eh
Thermal correction to Energy 0.073851 Eh
Thermal correction to Enthalpy 0.074795 Eh
Thermal correction to Gibbs Free Energy 0.038889 Eh
Sum of electronic and zero-point Energies -128.478615 Eh
Sum of electronic and thermal Energies -128.473447 Eh
Sum of electronic and thermal Enthalpies -128.472503 Eh
Sum of electronic and thermal Free Energies -128.508410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8624 -0.3219 0.0001 1.8900

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5816 -37.3485 -42.1181 -0.3752 0.0004 0.0000

Report data Creative Commons License
This HTML file Creative Commons License