GENERAL INFO

Title: 000181047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 I 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: -822.373092005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2325 2.8410 0.0394 3.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0399 -140.8589 -129.9853 -6.7744 -1.6648 5.0134

JOB |

Energies

Energy Value Units
SCF Done: -822.373071318 Eh
Zero-point correction 0.362796 Eh
Thermal correction to Energy 0.382356 Eh
Thermal correction to Enthalpy 0.383300 Eh
Thermal correction to Gibbs Free Energy 0.307580 Eh
Sum of electronic and zero-point Energies -822.010276 Eh
Sum of electronic and thermal Energies -821.990716 Eh
Sum of electronic and thermal Enthalpies -821.989771 Eh
Sum of electronic and thermal Free Energies -822.065491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9360 -2.5454 1.4942 3.0964

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0055 -137.2793 -127.9689 -6.8980 4.7243 0.1862

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