GENERAL INFO

Title: 000114636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 Cl 2 O 4 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: -1678.78997166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7092 -0.8652 2.7791 2.9958

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3977 -71.3749 -83.0819 -3.1261 9.3372 2.4469

JOB |

Energies

Energy Value Units
SCF Done: -1678.78999429 Eh
Zero-point correction 0.086148 Eh
Thermal correction to Energy 0.099267 Eh
Thermal correction to Enthalpy 0.100211 Eh
Thermal correction to Gibbs Free Energy 0.043580 Eh
Sum of electronic and zero-point Energies -1678.703846 Eh
Sum of electronic and thermal Energies -1678.690727 Eh
Sum of electronic and thermal Enthalpies -1678.689783 Eh
Sum of electronic and thermal Free Energies -1678.746414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7659 2.4291 1.5768 2.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4283 -80.0350 -74.7402 -9.8005 -4.7549 -5.6895

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