GENERAL INFO

Title: 000121503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 I 1 N 1 O 2
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: -641.015791567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4376 -1.2010 -0.7066 1.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1264 -106.2739 -100.3260 6.3510 -3.7492 10.4933

JOB |

Energies

Energy Value Units
SCF Done: -641.015771709 Eh
Zero-point correction 0.185993 Eh
Thermal correction to Energy 0.200112 Eh
Thermal correction to Enthalpy 0.201056 Eh
Thermal correction to Gibbs Free Energy 0.140038 Eh
Sum of electronic and zero-point Energies -640.829779 Eh
Sum of electronic and thermal Energies -640.815660 Eh
Sum of electronic and thermal Enthalpies -640.814716 Eh
Sum of electronic and thermal Free Energies -640.875734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5377 -0.0415 1.3579 1.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4275 -111.7298 -94.4845 -6.9389 -0.0366 7.0465

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