GENERAL INFO

Title: 000230458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9IO4
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: -659.847199412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9620 -1.2093 -1.6618 4.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6850 -87.4031 -102.2020 -8.8895 -8.9783 -0.9686

JOB |

Energies

Energy Value Units
SCF Done: -659.847213859 Eh
Zero-point correction 0.164083 Eh
Thermal correction to Energy 0.178709 Eh
Thermal correction to Enthalpy 0.179653 Eh
Thermal correction to Gibbs Free Energy 0.120097 Eh
Sum of electronic and zero-point Energies -659.683131 Eh
Sum of electronic and thermal Energies -659.668505 Eh
Sum of electronic and thermal Enthalpies -659.667561 Eh
Sum of electronic and thermal Free Energies -659.727116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3433 -0.2981 0.9827 4.4630

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3729 -98.7192 -98.4392 4.7682 2.5401 -7.0730

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