GENERAL INFO

Title: 000136415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -396.371681424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6087 3.0585 -0.2938 3.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8737 -70.7486 -77.8053 2.8999 -0.7347 -1.0372

JOB |

Energies

Energy Value Units
SCF Done: -396.371675455 Eh
Zero-point correction 0.147739 Eh
Thermal correction to Energy 0.157811 Eh
Thermal correction to Enthalpy 0.158755 Eh
Thermal correction to Gibbs Free Energy 0.110272 Eh
Sum of electronic and zero-point Energies -396.223936 Eh
Sum of electronic and thermal Energies -396.213864 Eh
Sum of electronic and thermal Enthalpies -396.212920 Eh
Sum of electronic and thermal Free Energies -396.261403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1155 0.3211 -0.0014 3.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3099 -64.9167 -77.9480 2.9241 0.0413 0.0232

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