GENERAL INFO

Title: 000220818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H10I2O5
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: -1165.66113390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0463 -7.6674 0.8365 9.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8814 -216.7555 -172.8292 15.5517 3.6057 -0.3134

JOB |

Energies

Energy Value Units
SCF Done: -1165.66128616 Eh
Zero-point correction 0.245000 Eh
Thermal correction to Energy 0.268339 Eh
Thermal correction to Enthalpy 0.269284 Eh
Thermal correction to Gibbs Free Energy 0.187995 Eh
Sum of electronic and zero-point Energies -1165.416287 Eh
Sum of electronic and thermal Energies -1165.392947 Eh
Sum of electronic and thermal Enthalpies -1165.392003 Eh
Sum of electronic and thermal Free Energies -1165.473292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4948 6.1940 -1.2155 9.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3915 -207.9254 -172.8240 -17.7918 -4.3758 2.1432

Report data Creative Commons License
This HTML file Creative Commons License