GENERAL INFO

Title: 000249123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14I2O2
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: -485.926449461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0052 -101.6638 -98.2313 -10.8445 -0.0984 3.2908

JOB |

Energies

Energy Value Units
SCF Done: -485.926654497 Eh
Zero-point correction 0.208814 Eh
Thermal correction to Energy 0.222722 Eh
Thermal correction to Enthalpy 0.223666 Eh
Thermal correction to Gibbs Free Energy 0.165136 Eh
Sum of electronic and zero-point Energies -485.717841 Eh
Sum of electronic and thermal Energies -485.703932 Eh
Sum of electronic and thermal Enthalpies -485.702988 Eh
Sum of electronic and thermal Free Energies -485.761518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0157 -101.0744 -96.8111 8.2591 -2.3710 -2.3918

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