GENERAL INFO

Title: 000272394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6INO3
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: -789.780753696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5431 2.6805 0.0005 7.0708

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2015 -118.8511 -118.3436 4.0177 0.0023 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -789.780720963 Eh
Zero-point correction 0.157249 Eh
Thermal correction to Energy 0.171396 Eh
Thermal correction to Enthalpy 0.172340 Eh
Thermal correction to Gibbs Free Energy 0.113777 Eh
Sum of electronic and zero-point Energies -789.623472 Eh
Sum of electronic and thermal Energies -789.609325 Eh
Sum of electronic and thermal Enthalpies -789.608381 Eh
Sum of electronic and thermal Free Energies -789.666944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0711 0.0526 -0.0005 7.0713

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2752 -116.8688 -118.3453 -4.8628 -0.0036 -0.0006

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