GENERAL INFO

Title: 000008371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 Cl 4 O 2
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: -2218.46159295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 0.0022 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7772 -109.3979 -92.2264 -0.0004 -0.0005 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -2218.46159295 Eh
Zero-point correction 0.044642 Eh
Thermal correction to Energy 0.055956 Eh
Thermal correction to Enthalpy 0.056900 Eh
Thermal correction to Gibbs Free Energy 0.005276 Eh
Sum of electronic and zero-point Energies -2218.416951 Eh
Sum of electronic and thermal Energies -2218.405637 Eh
Sum of electronic and thermal Enthalpies -2218.404693 Eh
Sum of electronic and thermal Free Energies -2218.456317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 0.0022 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7773 -109.3979 -92.2264 0.0005 -0.0005 0.0011

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