GENERAL INFO

Title: 000044459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Cl 4 O 1
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: -2149.34703659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0902 0.6701 2.4466 2.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7797 -94.0311 -97.6912 8.7471 0.3328 -3.1886

JOB |

Energies

Energy Value Units
SCF Done: -2149.34700104 Eh
Zero-point correction 0.153110 Eh
Thermal correction to Energy 0.166896 Eh
Thermal correction to Enthalpy 0.167840 Eh
Thermal correction to Gibbs Free Energy 0.109534 Eh
Sum of electronic and zero-point Energies -2149.193891 Eh
Sum of electronic and thermal Energies -2149.180105 Eh
Sum of electronic and thermal Enthalpies -2149.179161 Eh
Sum of electronic and thermal Free Energies -2149.237467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2939 -1.9348 1.6172 2.5387

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3178 -98.1825 -93.4451 7.0262 4.4011 4.8183

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