GENERAL INFO

Title: 000016692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -4060.29574124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0601 -158.2481 -156.7771 0.0000 0.0032 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -4060.29574124 Eh
Zero-point correction 0.067064 Eh
Thermal correction to Energy 0.082576 Eh
Thermal correction to Enthalpy 0.083521 Eh
Thermal correction to Gibbs Free Energy 0.022415 Eh
Sum of electronic and zero-point Energies -4060.228677 Eh
Sum of electronic and thermal Energies -4060.213165 Eh
Sum of electronic and thermal Enthalpies -4060.212221 Eh
Sum of electronic and thermal Free Energies -4060.273326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0600 -158.2481 -156.7771 0.0001 -0.0032 -0.0001

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