GENERAL INFO

Title: 000267847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7I2NO3
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: -801.810419116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5611 -1.9155 0.0000 5.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7019 -126.2620 -140.3166 6.2199 0.0008 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -801.810364730 Eh
Zero-point correction 0.168614 Eh
Thermal correction to Energy 0.185060 Eh
Thermal correction to Enthalpy 0.186004 Eh
Thermal correction to Gibbs Free Energy 0.121106 Eh
Sum of electronic and zero-point Energies -801.641751 Eh
Sum of electronic and thermal Energies -801.625305 Eh
Sum of electronic and thermal Enthalpies -801.624361 Eh
Sum of electronic and thermal Free Energies -801.689259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7369 -1.2954 0.0000 5.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3652 -127.4018 -140.3178 10.0719 0.0003 0.0006

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