GENERAL INFO

Title: 000153912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 I 1 O 4
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: -663.483269547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0185 -0.5018 3.0516 3.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9246 -111.0439 -102.3113 -0.2395 0.0390 -5.5773

JOB |

Energies

Energy Value Units
SCF Done: -663.483223958 Eh
Zero-point correction 0.230203 Eh
Thermal correction to Energy 0.248056 Eh
Thermal correction to Enthalpy 0.249000 Eh
Thermal correction to Gibbs Free Energy 0.176057 Eh
Sum of electronic and zero-point Energies -663.253021 Eh
Sum of electronic and thermal Energies -663.235168 Eh
Sum of electronic and thermal Enthalpies -663.234224 Eh
Sum of electronic and thermal Free Energies -663.307167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0391 -0.6502 3.0233 3.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9485 -108.8317 -102.7593 0.6311 0.5802 -9.7399

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