GENERAL INFO

Title: 000262240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7IO2
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: -470.309350367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9264 5.5380 -0.0001 6.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8388 -82.5727 -81.0645 -6.4447 -0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -470.309431235 Eh
Zero-point correction 0.128555 Eh
Thermal correction to Energy 0.139342 Eh
Thermal correction to Enthalpy 0.140287 Eh
Thermal correction to Gibbs Free Energy 0.090169 Eh
Sum of electronic and zero-point Energies -470.180876 Eh
Sum of electronic and thermal Energies -470.170089 Eh
Sum of electronic and thermal Enthalpies -470.169145 Eh
Sum of electronic and thermal Free Energies -470.219262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6158 -5.6915 -0.0001 6.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0609 -82.8973 -81.0641 -14.9915 -0.0001 -0.0003

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