GENERAL INFO

Title: 000006478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -2950.06200133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8516 -0.0003 0.0001 0.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6994 -102.1997 -103.3495 -0.0006 0.0009 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2950.06200133 Eh
Zero-point correction 0.034622 Eh
Thermal correction to Energy 0.046398 Eh
Thermal correction to Enthalpy 0.047342 Eh
Thermal correction to Gibbs Free Energy -0.005633 Eh
Sum of electronic and zero-point Energies -2950.027379 Eh
Sum of electronic and thermal Energies -2950.015603 Eh
Sum of electronic and thermal Enthalpies -2950.014659 Eh
Sum of electronic and thermal Free Energies -2950.067634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8516 0.0001 0.0001 0.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5943 -102.1997 -103.3495 -0.0002 -0.0009 -0.0001

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