GENERAL INFO

Title: 000155422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 I 1 N 1 O 1
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: -373.111038102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9824 0.9084 0.7210 3.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6306 -58.8954 -71.7949 -0.5202 -3.8548 -2.9294

JOB |

Energies

Energy Value Units
SCF Done: -373.110946897 Eh
Zero-point correction 0.107799 Eh
Thermal correction to Energy 0.116475 Eh
Thermal correction to Enthalpy 0.117419 Eh
Thermal correction to Gibbs Free Energy 0.072305 Eh
Sum of electronic and zero-point Energies -373.003148 Eh
Sum of electronic and thermal Energies -372.994472 Eh
Sum of electronic and thermal Enthalpies -372.993528 Eh
Sum of electronic and thermal Free Energies -373.038642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0574 0.7129 0.6203 3.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0337 -58.9538 -72.0025 -1.9736 -4.2730 -3.2569

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