GENERAL INFO

Title: 000265739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8INO2
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: -601.762596611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6208 0.0008 0.0000 3.6208

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1893 -106.7441 -94.2837 0.0026 0.0014 -7.0846

JOB |

Energies

Energy Value Units
SCF Done: -601.762600709 Eh
Zero-point correction 0.158273 Eh
Thermal correction to Energy 0.170633 Eh
Thermal correction to Enthalpy 0.171577 Eh
Thermal correction to Gibbs Free Energy 0.116551 Eh
Sum of electronic and zero-point Energies -601.604328 Eh
Sum of electronic and thermal Energies -601.591968 Eh
Sum of electronic and thermal Enthalpies -601.591024 Eh
Sum of electronic and thermal Free Energies -601.646050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6206 -0.0009 0.0010 3.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5565 -105.7770 -95.2510 0.0068 -0.0072 7.8302

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