GENERAL INFO

Title: 000144671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -283.102555204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5185 -0.0024 -0.0018 2.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7990 -61.8077 -61.8078 -0.0030 0.0064 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -283.102605235 Eh
Zero-point correction 0.139145 Eh
Thermal correction to Energy 0.146111 Eh
Thermal correction to Enthalpy 0.147055 Eh
Thermal correction to Gibbs Free Energy 0.106192 Eh
Sum of electronic and zero-point Energies -282.963460 Eh
Sum of electronic and thermal Energies -282.956494 Eh
Sum of electronic and thermal Enthalpies -282.955550 Eh
Sum of electronic and thermal Free Energies -282.996413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5181 -0.0001 0.0009 2.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6099 -61.8074 -61.8067 -0.0017 -0.0088 -0.0017

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