GENERAL INFO

Title: 000051987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -489.752604923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1282 -2.2642 -0.2411 2.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7725 -84.7975 -88.9809 -0.1353 1.0311 -0.1160

JOB |

Energies

Energy Value Units
SCF Done: -489.752645162 Eh
Zero-point correction 0.170245 Eh
Thermal correction to Energy 0.182181 Eh
Thermal correction to Enthalpy 0.183126 Eh
Thermal correction to Gibbs Free Energy 0.128982 Eh
Sum of electronic and zero-point Energies -489.582401 Eh
Sum of electronic and thermal Energies -489.570464 Eh
Sum of electronic and thermal Enthalpies -489.569520 Eh
Sum of electronic and thermal Free Energies -489.623663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1498 -2.5355 0.0601 2.5406

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7541 -85.9515 -89.0933 5.2071 0.0857 0.0670

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