GENERAL INFO

Title: 000084953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -208.275783267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5352 -0.6012 -0.0020 2.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0152 -52.9817 -54.4985 0.6449 0.0000 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -208.275799540 Eh
Zero-point correction 0.147141 Eh
Thermal correction to Energy 0.155472 Eh
Thermal correction to Enthalpy 0.156416 Eh
Thermal correction to Gibbs Free Energy 0.113322 Eh
Sum of electronic and zero-point Energies -208.128659 Eh
Sum of electronic and thermal Energies -208.120328 Eh
Sum of electronic and thermal Enthalpies -208.119384 Eh
Sum of electronic and thermal Free Energies -208.162477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5476 0.5458 -0.0004 2.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5875 -53.0048 -54.4987 -1.4791 0.0013 -0.0011

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