GENERAL INFO

Title: 000140684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 Cl 2 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: -1417.53243254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7287 -1.5457 0.8929 4.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5551 -66.7705 -63.2628 -1.9847 1.4956 -0.7036

JOB |

Energies

Energy Value Units
SCF Done: -1417.53243810 Eh
Zero-point correction 0.100319 Eh
Thermal correction to Energy 0.110173 Eh
Thermal correction to Enthalpy 0.111118 Eh
Thermal correction to Gibbs Free Energy 0.063359 Eh
Sum of electronic and zero-point Energies -1417.432119 Eh
Sum of electronic and thermal Energies -1417.422265 Eh
Sum of electronic and thermal Enthalpies -1417.421321 Eh
Sum of electronic and thermal Free Energies -1417.469079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6860 -1.8384 0.3491 4.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7410 -65.5974 -63.7216 -0.3597 0.5475 -1.5915

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