GENERAL INFO

Title: 000279261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5IO2
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: -431.069072785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8665 -1.1902 0.2187 2.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7906 -71.1465 -75.0482 8.4047 -0.4132 0.5632

JOB |

Energies

Energy Value Units
SCF Done: -431.069021984 Eh
Zero-point correction 0.100595 Eh
Thermal correction to Energy 0.109846 Eh
Thermal correction to Enthalpy 0.110790 Eh
Thermal correction to Gibbs Free Energy 0.064386 Eh
Sum of electronic and zero-point Energies -430.968427 Eh
Sum of electronic and thermal Energies -430.959176 Eh
Sum of electronic and thermal Enthalpies -430.958232 Eh
Sum of electronic and thermal Free Energies -431.004636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8825 -2.0419 -0.0004 2.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5920 -79.7239 -74.9629 -1.0079 0.0242 -0.0117

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