GENERAL INFO

Title: 000272406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13IO4
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: -890.633496398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2081 1.4647 -2.2848 5.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0751 -137.8153 -124.3255 -3.1244 5.1070 0.7624

JOB |

Energies

Energy Value Units
SCF Done: -890.633580908 Eh
Zero-point correction 0.248183 Eh
Thermal correction to Energy 0.264819 Eh
Thermal correction to Enthalpy 0.265763 Eh
Thermal correction to Gibbs Free Energy 0.202625 Eh
Sum of electronic and zero-point Energies -890.385398 Eh
Sum of electronic and thermal Energies -890.368762 Eh
Sum of electronic and thermal Enthalpies -890.367818 Eh
Sum of electronic and thermal Free Energies -890.430956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6731 -3.6517 -2.1447 5.0080

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9608 -141.6943 -124.2392 3.6653 -1.8313 -2.7325

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