GENERAL INFO

Title: 000252699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22I2
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: -606.837435119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1723 1.6739 -0.3959 3.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0301 -125.2709 -142.4297 5.9819 -1.9841 1.8541

JOB |

Energies

Energy Value Units
SCF Done: -606.837413677 Eh
Zero-point correction 0.326981 Eh
Thermal correction to Energy 0.347441 Eh
Thermal correction to Enthalpy 0.348385 Eh
Thermal correction to Gibbs Free Energy 0.274767 Eh
Sum of electronic and zero-point Energies -606.510432 Eh
Sum of electronic and thermal Energies -606.489972 Eh
Sum of electronic and thermal Enthalpies -606.489028 Eh
Sum of electronic and thermal Free Energies -606.562646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3524 -0.5375 -1.2239 3.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8058 -142.3474 -123.8578 -1.1245 -0.8682 0.9357

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