GENERAL INFO

Title: 000043193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 I 1 O 3
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: -623.982892046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5827 0.2548 -0.0004 1.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6221 -103.2335 -87.8605 -6.7816 0.0089 0.0080

JOB |

Energies

Energy Value Units
SCF Done: -623.982809745 Eh
Zero-point correction 0.188781 Eh
Thermal correction to Energy 0.202616 Eh
Thermal correction to Enthalpy 0.203560 Eh
Thermal correction to Gibbs Free Energy 0.143639 Eh
Sum of electronic and zero-point Energies -623.794028 Eh
Sum of electronic and thermal Energies -623.780194 Eh
Sum of electronic and thermal Enthalpies -623.779250 Eh
Sum of electronic and thermal Free Energies -623.839170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6009 -0.0892 0.0000 1.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9314 -101.6357 -87.8610 -7.6027 0.0014 0.0131

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