GENERAL INFO

Title: 000055082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 6
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: -3069.01047218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2743 1.5846 -3.3211 3.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2638 -125.3941 -123.6891 -4.2061 0.0918 -4.5821

JOB |

Energies

Energy Value Units
SCF Done: -3069.01049652 Eh
Zero-point correction 0.138639 Eh
Thermal correction to Energy 0.155460 Eh
Thermal correction to Enthalpy 0.156404 Eh
Thermal correction to Gibbs Free Energy 0.091747 Eh
Sum of electronic and zero-point Energies -3068.871857 Eh
Sum of electronic and thermal Energies -3068.855036 Eh
Sum of electronic and thermal Enthalpies -3068.854092 Eh
Sum of electronic and thermal Free Energies -3068.918749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2745 -0.3191 3.6656 3.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3455 -127.8067 -120.0174 3.7196 -1.0264 -3.3809

Report data Creative Commons License
This HTML file Creative Commons License