GENERAL INFO

Title: 000284949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4INO3
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: -522.178371942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4549 -3.6584 -0.0011 5.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8377 -66.6193 -78.7882 4.8124 -0.0075 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -522.178345979 Eh
Zero-point correction 0.093185 Eh
Thermal correction to Energy 0.102980 Eh
Thermal correction to Enthalpy 0.103924 Eh
Thermal correction to Gibbs Free Energy 0.055827 Eh
Sum of electronic and zero-point Energies -522.085161 Eh
Sum of electronic and thermal Energies -522.075366 Eh
Sum of electronic and thermal Enthalpies -522.074422 Eh
Sum of electronic and thermal Free Energies -522.122518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6376 5.1261 -0.0011 5.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3054 -63.3355 -78.7880 -10.6939 0.0068 0.0079

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