GENERAL INFO

Title: 000011007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 33 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: -640.034375719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6521 -1.0305 -0.0079 2.8453

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5932 -126.9662 -124.1839 8.5806 0.0866 -0.0157

JOB |

Energies

Energy Value Units
SCF Done: -640.034384821 Eh
Zero-point correction 0.455563 Eh
Thermal correction to Energy 0.479247 Eh
Thermal correction to Enthalpy 0.480192 Eh
Thermal correction to Gibbs Free Energy 0.396640 Eh
Sum of electronic and zero-point Energies -639.578822 Eh
Sum of electronic and thermal Energies -639.555137 Eh
Sum of electronic and thermal Enthalpies -639.554193 Eh
Sum of electronic and thermal Free Energies -639.637745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6770 0.9640 -0.0010 2.8453

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9253 -126.3745 -124.1838 4.5815 -0.0062 -0.0031

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