GENERAL INFO

Title: 000284743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11IO4
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: -699.101291370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2857 -1.1391 -1.4373 2.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0518 -98.9449 -107.1335 0.9826 0.6677 -1.1366

JOB |

Energies

Energy Value Units
SCF Done: -699.101384600 Eh
Zero-point correction 0.191383 Eh
Thermal correction to Energy 0.207608 Eh
Thermal correction to Enthalpy 0.208552 Eh
Thermal correction to Gibbs Free Energy 0.144722 Eh
Sum of electronic and zero-point Energies -698.910002 Eh
Sum of electronic and thermal Energies -698.893777 Eh
Sum of electronic and thermal Enthalpies -698.892833 Eh
Sum of electronic and thermal Free Energies -698.956663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6858 0.7360 -1.2773 2.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2033 -95.5002 -106.5732 4.9322 -0.0445 1.1290

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