GENERAL INFO

Title: 000065552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 I 4 O 4
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: -883.814320854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2095 -1.4236 0.0344 3.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1068 -190.6935 -180.9234 9.3253 0.0283 0.2015

JOB |

Energies

Energy Value Units
SCF Done: -883.814324539 Eh
Zero-point correction 0.183369 Eh
Thermal correction to Energy 0.205506 Eh
Thermal correction to Enthalpy 0.206450 Eh
Thermal correction to Gibbs Free Energy 0.122622 Eh
Sum of electronic and zero-point Energies -883.630956 Eh
Sum of electronic and thermal Energies -883.608818 Eh
Sum of electronic and thermal Enthalpies -883.607874 Eh
Sum of electronic and thermal Free Energies -883.691703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2804 -1.2492 -0.0218 3.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9938 -189.6609 -180.9179 -10.2498 0.1900 -0.1108

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