GENERAL INFO

Title: 000077809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55694
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: -3024.77867544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6817 -1.9543 -3.2708 4.1648

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.7760 -259.6550 -287.9707 -16.3517 -5.2750 1.5989

JOB |

Energies

Energy Value Units
SCF Done: -3024.77863308 Eh
Zero-point correction 0.184560 Eh
Thermal correction to Energy 0.215980 Eh
Thermal correction to Enthalpy 0.216925 Eh
Thermal correction to Gibbs Free Energy 0.115615 Eh
Sum of electronic and zero-point Energies -3024.594073 Eh
Sum of electronic and thermal Energies -3024.562653 Eh
Sum of electronic and thermal Enthalpies -3024.561709 Eh
Sum of electronic and thermal Free Energies -3024.663018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6984 -2.3294 3.0085 4.1667

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.5602 -261.0139 -287.5378 16.4280 -3.3083 2.4439

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