GENERAL INFO

Title: 000011193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -326.028210444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6861 0.5314 1.1772 2.9805

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5191 -72.5459 -74.8693 1.8611 4.4857 -0.0109

JOB |

Energies

Energy Value Units
SCF Done: -326.028177156 Eh
Zero-point correction 0.231715 Eh
Thermal correction to Energy 0.244330 Eh
Thermal correction to Enthalpy 0.245275 Eh
Thermal correction to Gibbs Free Energy 0.189844 Eh
Sum of electronic and zero-point Energies -325.796462 Eh
Sum of electronic and thermal Energies -325.783847 Eh
Sum of electronic and thermal Enthalpies -325.782902 Eh
Sum of electronic and thermal Free Energies -325.838333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8243 0.9507 -0.0519 2.9805

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2351 -73.0941 -72.9339 0.9732 -0.0938 -0.7430

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