GENERAL INFO

Title: 000273140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11IO5
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: -774.220983802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2825 -2.3555 1.2489 5.0446

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9951 -104.6064 -104.0687 7.2831 -0.0894 1.0266

JOB |

Energies

Energy Value Units
SCF Done: -774.221001431 Eh
Zero-point correction 0.194700 Eh
Thermal correction to Energy 0.212481 Eh
Thermal correction to Enthalpy 0.213425 Eh
Thermal correction to Gibbs Free Energy 0.146540 Eh
Sum of electronic and zero-point Energies -774.026301 Eh
Sum of electronic and thermal Energies -774.008521 Eh
Sum of electronic and thermal Enthalpies -774.007576 Eh
Sum of electronic and thermal Free Energies -774.074462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7481 -0.7977 -1.5058 5.0446

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4248 -95.6418 -104.5604 -4.2361 0.2924 -0.1151

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