GENERAL INFO

Title: 000096657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 I 1 O 1
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: -355.927550711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0214 -1.7616 0.0000 2.6812

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0192 -58.7456 -69.6012 5.5301 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -355.927455082 Eh
Zero-point correction 0.097107 Eh
Thermal correction to Energy 0.105133 Eh
Thermal correction to Enthalpy 0.106077 Eh
Thermal correction to Gibbs Free Energy 0.062228 Eh
Sum of electronic and zero-point Energies -355.830348 Eh
Sum of electronic and thermal Energies -355.822322 Eh
Sum of electronic and thermal Enthalpies -355.821378 Eh
Sum of electronic and thermal Free Energies -355.865227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9364 1.8545 0.0000 2.6812

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7092 -59.1346 -69.6015 -9.2649 0.0003 -0.0001

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