GENERAL INFO

Title: 000293857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11IO2
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: -510.796389723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0633 4.4658 0.7394 4.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5304 -90.3332 -81.5649 -6.0641 -1.3600 -1.4495

JOB |

Energies

Energy Value Units
SCF Done: -510.796398318 Eh
Zero-point correction 0.182932 Eh
Thermal correction to Energy 0.193268 Eh
Thermal correction to Enthalpy 0.194212 Eh
Thermal correction to Gibbs Free Energy 0.145792 Eh
Sum of electronic and zero-point Energies -510.613466 Eh
Sum of electronic and thermal Energies -510.603130 Eh
Sum of electronic and thermal Enthalpies -510.602186 Eh
Sum of electronic and thermal Free Energies -510.650607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4068 4.5860 -0.6525 4.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6548 -92.1324 -81.5178 12.7773 -1.9344 1.4521

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