GENERAL INFO

Title: 000243609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11IO3
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: -471.723645002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1996 -0.7900 1.6150 2.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5100 -80.8743 -76.4461 -6.3515 3.2082 -2.0553

JOB |

Energies

Energy Value Units
SCF Done: -471.723588491 Eh
Zero-point correction 0.167949 Eh
Thermal correction to Energy 0.179065 Eh
Thermal correction to Enthalpy 0.180009 Eh
Thermal correction to Gibbs Free Energy 0.128582 Eh
Sum of electronic and zero-point Energies -471.555639 Eh
Sum of electronic and thermal Energies -471.544524 Eh
Sum of electronic and thermal Enthalpies -471.543580 Eh
Sum of electronic and thermal Free Energies -471.595006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9752 0.2985 1.9054 2.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0790 -80.0608 -74.5237 -5.0555 -7.9665 0.9753

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