GENERAL INFO

Title: 000250875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155477
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: -485.928295920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5709 -1.3233 -0.5739 1.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0692 -99.2946 -103.5407 -5.5007 8.1274 -3.1323

JOB |

Energies

Energy Value Units
SCF Done: -485.928141607 Eh
Zero-point correction 0.208479 Eh
Thermal correction to Energy 0.222477 Eh
Thermal correction to Enthalpy 0.223421 Eh
Thermal correction to Gibbs Free Energy 0.164607 Eh
Sum of electronic and zero-point Energies -485.719662 Eh
Sum of electronic and thermal Energies -485.705665 Eh
Sum of electronic and thermal Enthalpies -485.704720 Eh
Sum of electronic and thermal Free Energies -485.763535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4164 1.4859 0.1604 1.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1348 -98.6861 -99.9568 1.3094 -6.9866 -4.7323

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