GENERAL INFO

Title: 000229067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13I
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: -399.723399640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7851 1.0930 -0.5382 3.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0126 -79.4115 -80.5172 -2.2423 1.5220 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -399.723505222 Eh
Zero-point correction 0.203342 Eh
Thermal correction to Energy 0.212560 Eh
Thermal correction to Enthalpy 0.213504 Eh
Thermal correction to Gibbs Free Energy 0.167263 Eh
Sum of electronic and zero-point Energies -399.520164 Eh
Sum of electronic and thermal Energies -399.510946 Eh
Sum of electronic and thermal Enthalpies -399.510001 Eh
Sum of electronic and thermal Free Energies -399.556242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9302 0.7047 -0.3865 3.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1819 -78.9014 -80.4056 0.6280 0.3845 -0.2113

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