GENERAL INFO

Title: 000124762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 I 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: -1203.19567612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7308 0.8783 1.2335 3.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0385 -184.9487 -180.5910 -22.9595 -3.6078 1.2434

JOB |

Energies

Energy Value Units
SCF Done: -1203.19573979 Eh
Zero-point correction 0.434765 Eh
Thermal correction to Energy 0.460566 Eh
Thermal correction to Enthalpy 0.461510 Eh
Thermal correction to Gibbs Free Energy 0.375904 Eh
Sum of electronic and zero-point Energies -1202.760975 Eh
Sum of electronic and thermal Energies -1202.735174 Eh
Sum of electronic and thermal Enthalpies -1202.734229 Eh
Sum of electronic and thermal Free Energies -1202.819835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5259 1.8338 0.0280 3.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4597 -182.8187 -183.8214 -16.1576 17.2432 3.5372

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