GENERAL INFO

Title: 000008388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 I 1 O 3
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: -506.258369529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2232 -1.1775 -0.0123 1.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2099 -73.0303 -80.4725 10.4138 0.1488 0.3157

JOB |

Energies

Energy Value Units
SCF Done: -506.258277768 Eh
Zero-point correction 0.106011 Eh
Thermal correction to Energy 0.115685 Eh
Thermal correction to Enthalpy 0.116630 Eh
Thermal correction to Gibbs Free Energy 0.069056 Eh
Sum of electronic and zero-point Energies -506.152267 Eh
Sum of electronic and thermal Energies -506.142592 Eh
Sum of electronic and thermal Enthalpies -506.141648 Eh
Sum of electronic and thermal Free Energies -506.189222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0888 -1.1951 -0.0030 1.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4599 -68.4411 -80.4800 9.9368 0.0083 0.0093

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