GENERAL INFO

Title: 000025474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17604
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: -3024.78665677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0733 7.2270 -0.9241 7.3645

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.4412 -304.5135 -268.2603 22.5035 -0.8675 -4.9875

JOB |

Energies

Energy Value Units
SCF Done: -3024.78696297 Eh
Zero-point correction 0.184230 Eh
Thermal correction to Energy 0.216774 Eh
Thermal correction to Enthalpy 0.217718 Eh
Thermal correction to Gibbs Free Energy 0.110297 Eh
Sum of electronic and zero-point Energies -3024.602733 Eh
Sum of electronic and thermal Energies -3024.570189 Eh
Sum of electronic and thermal Enthalpies -3024.569245 Eh
Sum of electronic and thermal Free Energies -3024.676666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3328 0.1697 0.6791 7.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.9681 -248.4877 -268.4825 10.8874 -7.0274 -0.0906

Report data Creative Commons License
This HTML file Creative Commons License