GENERAL INFO

Title: 000012354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 I 2
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: -219.103573033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 1.9358 -0.0240 1.9359

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5521 -72.7643 -73.9676 -0.0042 -0.1354 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -219.103574017 Eh
Zero-point correction 0.139227 Eh
Thermal correction to Energy 0.148933 Eh
Thermal correction to Enthalpy 0.149877 Eh
Thermal correction to Gibbs Free Energy 0.099324 Eh
Sum of electronic and zero-point Energies -218.964347 Eh
Sum of electronic and thermal Energies -218.954641 Eh
Sum of electronic and thermal Enthalpies -218.953697 Eh
Sum of electronic and thermal Free Energies -219.004250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 1.9359 0.0001 1.9359

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5529 -71.3626 -73.9668 -0.0009 -0.0010 -0.0004

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