GENERAL INFO

Title: 000006328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -51.2671035402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9077 -0.0004 0.0003 1.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.2495 -28.4407 -28.4368 0.0008 -0.0006 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -51.2671061797 Eh
Zero-point correction 0.036156 Eh
Thermal correction to Energy 0.039334 Eh
Thermal correction to Enthalpy 0.040278 Eh
Thermal correction to Gibbs Free Energy 0.010349 Eh
Sum of electronic and zero-point Energies -51.230951 Eh
Sum of electronic and thermal Energies -51.227772 Eh
Sum of electronic and thermal Enthalpies -51.226828 Eh
Sum of electronic and thermal Free Energies -51.256757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9077 -0.0005 0.0002 1.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.3856 -28.4364 -28.4411 -0.0016 0.0008 0.0000

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