GENERAL INFO

Title: 000003259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 8 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: -1187.31459639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9140 0.6969 -5.6836 6.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4542 -202.9964 -233.7403 -9.6181 1.4534 -17.3079

JOB |

Energies

Energy Value Units
SCF Done: -1187.31451967 Eh
Zero-point correction 0.224539 Eh
Thermal correction to Energy 0.250700 Eh
Thermal correction to Enthalpy 0.251644 Eh
Thermal correction to Gibbs Free Energy 0.161800 Eh
Sum of electronic and zero-point Energies -1187.089981 Eh
Sum of electronic and thermal Energies -1187.063820 Eh
Sum of electronic and thermal Enthalpies -1187.062876 Eh
Sum of electronic and thermal Free Energies -1187.152719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8517 1.1739 -5.6267 6.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4086 -198.0553 -237.1060 -11.4016 0.8238 -19.9894

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