GENERAL INFO

Title: 000034466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 Cl 8
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: -3984.18360925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4018 0.0000 0.2080 0.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5718 -145.8054 -145.4178 -0.0002 -0.0740 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -3984.18361025 Eh
Zero-point correction 0.054632 Eh
Thermal correction to Energy 0.071638 Eh
Thermal correction to Enthalpy 0.072582 Eh
Thermal correction to Gibbs Free Energy 0.006054 Eh
Sum of electronic and zero-point Energies -3984.128978 Eh
Sum of electronic and thermal Energies -3984.111973 Eh
Sum of electronic and thermal Enthalpies -3984.111028 Eh
Sum of electronic and thermal Free Energies -3984.177556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4029 -0.0001 0.2057 0.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5144 -145.8053 -145.4259 -0.0001 0.0671 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License