GENERAL INFO

Title: 000095172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 I 1 O 2
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: -509.590357522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7714 1.6293 -0.5901 1.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1677 -83.2066 -85.8606 3.6652 -3.8633 -2.2853

JOB |

Energies

Energy Value Units
SCF Done: -509.590359823 Eh
Zero-point correction 0.158265 Eh
Thermal correction to Energy 0.169787 Eh
Thermal correction to Enthalpy 0.170731 Eh
Thermal correction to Gibbs Free Energy 0.116303 Eh
Sum of electronic and zero-point Energies -509.432095 Eh
Sum of electronic and thermal Energies -509.420573 Eh
Sum of electronic and thermal Enthalpies -509.419629 Eh
Sum of electronic and thermal Free Energies -509.474057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0709 0.3215 -1.5330 1.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9601 -78.4555 -83.8463 -5.4511 -0.4400 -4.7312

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