GENERAL INFO

Title: 000275926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12INO2
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: -489.977044556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4896 -3.8557 -1.7897 4.2789

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1899 -85.7375 -80.0192 -2.7087 1.8118 -3.2837

JOB |

Energies

Energy Value Units
SCF Done: -489.977075707 Eh
Zero-point correction 0.186486 Eh
Thermal correction to Energy 0.198867 Eh
Thermal correction to Enthalpy 0.199811 Eh
Thermal correction to Gibbs Free Energy 0.144553 Eh
Sum of electronic and zero-point Energies -489.790590 Eh
Sum of electronic and thermal Energies -489.778208 Eh
Sum of electronic and thermal Enthalpies -489.777264 Eh
Sum of electronic and thermal Free Energies -489.832522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2293 3.6123 0.5356 4.2785

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7865 -81.1585 -79.1037 0.8542 -2.3661 -1.2487

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