GENERAL INFO

Title: 000069439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 4 Cl 4 I 4 O 5
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: -3024.80543240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9266 -1.9015 -3.5249 4.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.0741 -255.4463 -291.9319 8.6283 3.9720 -2.0404

JOB |

Energies

Energy Value Units
SCF Done: -3024.80543047 Eh
Zero-point correction 0.185586 Eh
Thermal correction to Energy 0.217095 Eh
Thermal correction to Enthalpy 0.218039 Eh
Thermal correction to Gibbs Free Energy 0.115191 Eh
Sum of electronic and zero-point Energies -3024.619845 Eh
Sum of electronic and thermal Energies -3024.588335 Eh
Sum of electronic and thermal Enthalpies -3024.587391 Eh
Sum of electronic and thermal Free Energies -3024.690240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8779 -0.8980 3.5449 4.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.6254 -261.1503 -292.7912 9.9594 -2.0373 6.5200

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