GENERAL INFO

Title: 000108117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 I 1 N 1 O 3
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: -946.845540339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2971 -3.8904 -0.9252 5.8700

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7221 -133.4107 -149.6637 14.4515 2.8755 5.5505

JOB |

Energies

Energy Value Units
SCF Done: -946.845539997 Eh
Zero-point correction 0.266082 Eh
Thermal correction to Energy 0.286746 Eh
Thermal correction to Enthalpy 0.287690 Eh
Thermal correction to Gibbs Free Energy 0.212655 Eh
Sum of electronic and zero-point Energies -946.579458 Eh
Sum of electronic and thermal Energies -946.558794 Eh
Sum of electronic and thermal Enthalpies -946.557850 Eh
Sum of electronic and thermal Free Energies -946.632885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3393 -3.8841 -0.7343 5.8698

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1656 -132.9933 -149.8212 20.7999 3.5951 5.2653

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