GENERAL INFO

Title: 000291109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9IO2
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: -471.541313953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2742 3.9754 -1.1166 4.7141

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6030 -80.0734 -75.2305 3.8123 -1.3839 1.2714

JOB |

Energies

Energy Value Units
SCF Done: -471.541299143 Eh
Zero-point correction 0.156112 Eh
Thermal correction to Energy 0.164795 Eh
Thermal correction to Enthalpy 0.165739 Eh
Thermal correction to Gibbs Free Energy 0.120499 Eh
Sum of electronic and zero-point Energies -471.385187 Eh
Sum of electronic and thermal Energies -471.376505 Eh
Sum of electronic and thermal Enthalpies -471.375560 Eh
Sum of electronic and thermal Free Energies -471.420800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0782 4.4867 0.9644 4.7141

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1575 -82.3972 -75.1498 -12.8489 -2.7207 -1.3522

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