GENERAL INFO

Title: 000033018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -247.526552337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3747 2.7819 -0.4698 2.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3678 -65.3319 -60.1155 -3.2984 0.3612 -0.1335

JOB |

Energies

Energy Value Units
SCF Done: -247.526564268 Eh
Zero-point correction 0.176236 Eh
Thermal correction to Energy 0.185973 Eh
Thermal correction to Enthalpy 0.186918 Eh
Thermal correction to Gibbs Free Energy 0.139650 Eh
Sum of electronic and zero-point Energies -247.350328 Eh
Sum of electronic and thermal Energies -247.340591 Eh
Sum of electronic and thermal Enthalpies -247.339647 Eh
Sum of electronic and thermal Free Energies -247.386915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5988 1.0863 0.4059 2.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9618 -58.3290 -60.0986 -1.2110 -0.6239 0.4969

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