GENERAL INFO

Title: 000025822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 Cl 2 O 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: -1567.75247727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1059 -1.0084 2.8716 3.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5824 -75.8222 -79.8692 -1.9242 -3.4740 -1.3556

JOB |

Energies

Energy Value Units
SCF Done: -1567.75246221 Eh
Zero-point correction 0.106537 Eh
Thermal correction to Energy 0.118565 Eh
Thermal correction to Enthalpy 0.119509 Eh
Thermal correction to Gibbs Free Energy 0.065658 Eh
Sum of electronic and zero-point Energies -1567.645925 Eh
Sum of electronic and thermal Energies -1567.633897 Eh
Sum of electronic and thermal Enthalpies -1567.632953 Eh
Sum of electronic and thermal Free Energies -1567.686804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9550 -0.9388 -2.7350 3.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5233 -73.3593 -81.2351 2.5647 -1.9628 -0.0235

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