GENERAL INFO

Title: 000073666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 1 Cl 5
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: -2490.69237416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0404 -1.3139 1.3146

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4568 -92.2114 -90.1769 0.0000 0.0000 2.7196

JOB |

Energies

Energy Value Units
SCF Done: -2490.69237487 Eh
Zero-point correction 0.044696 Eh
Thermal correction to Energy 0.055127 Eh
Thermal correction to Enthalpy 0.056071 Eh
Thermal correction to Gibbs Free Energy 0.006228 Eh
Sum of electronic and zero-point Energies -2490.647679 Eh
Sum of electronic and thermal Energies -2490.637248 Eh
Sum of electronic and thermal Enthalpies -2490.636304 Eh
Sum of electronic and thermal Free Energies -2490.686147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0656 -1.3129 1.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4565 -92.3155 -89.9118 0.0000 0.0000 2.6801

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