GENERAL INFO

Title: 000233236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11I2NO
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: -653.956529162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1515 -1.6061 0.2031 1.9867

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6781 -116.3302 -133.7727 -9.2063 -0.5144 -0.7574

JOB |

Energies

Energy Value Units
SCF Done: -653.956511087 Eh
Zero-point correction 0.204990 Eh
Thermal correction to Energy 0.221365 Eh
Thermal correction to Enthalpy 0.222309 Eh
Thermal correction to Gibbs Free Energy 0.155016 Eh
Sum of electronic and zero-point Energies -653.751521 Eh
Sum of electronic and thermal Energies -653.735146 Eh
Sum of electronic and thermal Enthalpies -653.734202 Eh
Sum of electronic and thermal Free Energies -653.801495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1662 -1.5962 -0.1965 1.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7525 -116.4762 -133.7671 6.6265 -0.4607 0.6749

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