GENERAL INFO

Title: 000279258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6INO3
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: -561.421498454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4833 -0.2927 1.4329 3.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8116 -78.5123 -84.9022 -5.9942 -3.3217 -3.8620

JOB |

Energies

Energy Value Units
SCF Done: -561.421540888 Eh
Zero-point correction 0.121103 Eh
Thermal correction to Energy 0.132415 Eh
Thermal correction to Enthalpy 0.133359 Eh
Thermal correction to Gibbs Free Energy 0.081553 Eh
Sum of electronic and zero-point Energies -561.300438 Eh
Sum of electronic and thermal Energies -561.289126 Eh
Sum of electronic and thermal Enthalpies -561.288182 Eh
Sum of electronic and thermal Free Energies -561.339988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0479 1.6914 -1.4568 3.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3512 -84.5789 -85.0848 12.9211 0.1093 -5.3570

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