GENERAL INFO

Title: 000299486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9IO3
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: -584.709963966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7225 0.4870 -1.2530 3.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1659 -87.5389 -94.3102 8.1637 1.6544 -2.3963

JOB |

Energies

Energy Value Units
SCF Done: -584.709979581 Eh
Zero-point correction 0.160412 Eh
Thermal correction to Energy 0.173944 Eh
Thermal correction to Enthalpy 0.174888 Eh
Thermal correction to Gibbs Free Energy 0.117799 Eh
Sum of electronic and zero-point Energies -584.549568 Eh
Sum of electronic and thermal Energies -584.536036 Eh
Sum of electronic and thermal Enthalpies -584.535091 Eh
Sum of electronic and thermal Free Energies -584.592180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7800 0.5309 1.0996 3.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4950 -86.0641 -94.1255 -12.0703 3.4315 3.0687

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