GENERAL INFO

Title: 000108874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 Cl 5 O 1 P 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: -2793.51638158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0632 -0.3691 -0.1488 0.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4815 -93.7574 -97.6525 5.9401 0.4336 -0.3838

JOB |

Energies

Energy Value Units
SCF Done: -2793.51640226 Eh
Zero-point correction 0.043522 Eh
Thermal correction to Energy 0.055438 Eh
Thermal correction to Enthalpy 0.056382 Eh
Thermal correction to Gibbs Free Energy 0.000730 Eh
Sum of electronic and zero-point Energies -2793.472880 Eh
Sum of electronic and thermal Energies -2793.460965 Eh
Sum of electronic and thermal Enthalpies -2793.460021 Eh
Sum of electronic and thermal Free Energies -2793.515672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0262 -0.1288 -0.3808 0.4028

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3228 -97.5331 -92.9748 0.1328 -5.4162 -0.1370

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