GENERAL INFO

Title: 000110687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 1 Cl 5 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: -2565.85502277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2248 -2.0705 0.9894 2.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0337 -103.1784 -93.8082 -4.5787 -0.7465 1.1841

JOB |

Energies

Energy Value Units
SCF Done: -2565.85501376 Eh
Zero-point correction 0.048332 Eh
Thermal correction to Energy 0.059657 Eh
Thermal correction to Enthalpy 0.060602 Eh
Thermal correction to Gibbs Free Energy 0.008673 Eh
Sum of electronic and zero-point Energies -2565.806681 Eh
Sum of electronic and thermal Energies -2565.795356 Eh
Sum of electronic and thermal Enthalpies -2565.794412 Eh
Sum of electronic and thermal Free Energies -2565.846341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9978 -1.8643 -0.9185 2.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1817 -106.9123 -93.6146 2.0330 -1.0213 -0.5846

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