GENERAL INFO

Title: 000292659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180961
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: -561.405391182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4051 -3.6135 -0.0010 7.3541

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7464 -84.8101 -84.8536 -2.2019 -0.0157 0.0153

JOB |

Energies

Energy Value Units
SCF Done: -561.405369773 Eh
Zero-point correction 0.120634 Eh
Thermal correction to Energy 0.131161 Eh
Thermal correction to Enthalpy 0.132105 Eh
Thermal correction to Gibbs Free Energy 0.082576 Eh
Sum of electronic and zero-point Energies -561.284735 Eh
Sum of electronic and thermal Energies -561.274209 Eh
Sum of electronic and thermal Enthalpies -561.273265 Eh
Sum of electronic and thermal Free Energies -561.322794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2973 -5.9681 -0.0003 7.3542

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8764 -89.5285 -84.8539 6.7240 -0.0197 0.0064

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