GENERAL INFO

Title: 000142053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 9 I 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: -738.928324067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3348 3.0291 -0.0002 3.0475

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9819 -116.3922 -129.3224 13.0783 0.0002 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -738.928237669 Eh
Zero-point correction 0.203345 Eh
Thermal correction to Energy 0.217226 Eh
Thermal correction to Enthalpy 0.218170 Eh
Thermal correction to Gibbs Free Energy 0.161026 Eh
Sum of electronic and zero-point Energies -738.724892 Eh
Sum of electronic and thermal Energies -738.711012 Eh
Sum of electronic and thermal Enthalpies -738.710067 Eh
Sum of electronic and thermal Free Energies -738.767211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9747 -2.8877 0.0002 3.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3968 -111.4583 -129.3231 -17.3121 0.0002 0.0007

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