GENERAL INFO

Title: 000072874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45402
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: -506.237516457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6866 0.1297 0.0562 1.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4530 -67.0242 -80.4997 -10.1925 -0.4146 0.1934

JOB |

Energies

Energy Value Units
SCF Done: -506.237524283 Eh
Zero-point correction 0.105092 Eh
Thermal correction to Energy 0.115319 Eh
Thermal correction to Enthalpy 0.116263 Eh
Thermal correction to Gibbs Free Energy 0.066868 Eh
Sum of electronic and zero-point Energies -506.132432 Eh
Sum of electronic and thermal Energies -506.122205 Eh
Sum of electronic and thermal Enthalpies -506.121261 Eh
Sum of electronic and thermal Free Energies -506.170656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6886 -0.1144 -0.0071 1.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7816 -66.8204 -80.4917 10.2684 0.0408 -0.0479

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