GENERAL INFO

Title: 000256592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9IO
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: -434.441562243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2514 2.5641 0.0076 2.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0695 -75.9988 -82.1043 -7.9038 -0.0221 0.0073

JOB |

Energies

Energy Value Units
SCF Done: -434.441522187 Eh
Zero-point correction 0.152681 Eh
Thermal correction to Energy 0.163727 Eh
Thermal correction to Enthalpy 0.164672 Eh
Thermal correction to Gibbs Free Energy 0.113383 Eh
Sum of electronic and zero-point Energies -434.288841 Eh
Sum of electronic and thermal Energies -434.277795 Eh
Sum of electronic and thermal Enthalpies -434.276851 Eh
Sum of electronic and thermal Free Energies -434.328139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3137 -2.5572 -0.0002 2.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4651 -76.0283 -82.1046 11.9060 0.0004 0.0028

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