GENERAL INFO

Title: 000136609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -400.965316837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6088 0.0004 -0.0002 3.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7626 -80.9892 -80.9874 0.0025 0.0022 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -400.965105970 Eh
Zero-point correction 0.228175 Eh
Thermal correction to Energy 0.237180 Eh
Thermal correction to Enthalpy 0.238124 Eh
Thermal correction to Gibbs Free Energy 0.193252 Eh
Sum of electronic and zero-point Energies -400.736931 Eh
Sum of electronic and thermal Energies -400.727926 Eh
Sum of electronic and thermal Enthalpies -400.726982 Eh
Sum of electronic and thermal Free Energies -400.771854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6088 -0.0005 -0.0001 3.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0312 -80.9876 -80.9927 -0.0034 -0.0014 -0.0014

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