GENERAL INFO

Title: 000138658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -164.083145931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5751 0.0000 0.0000 0.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.6845 -44.0801 -44.0801 -0.0010 0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -164.083145931 Eh
Zero-point correction 0.027673 Eh
Thermal correction to Energy 0.033441 Eh
Thermal correction to Enthalpy 0.034385 Eh
Thermal correction to Gibbs Free Energy -0.000733 Eh
Sum of electronic and zero-point Energies -164.055473 Eh
Sum of electronic and thermal Energies -164.049705 Eh
Sum of electronic and thermal Enthalpies -164.048761 Eh
Sum of electronic and thermal Free Energies -164.083879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.5751 0.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0801 -44.0801 -27.8240 0.0000 0.0000 0.0000

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