GENERAL INFO

Title: 000005563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 Cl 3 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: -2100.14987775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7621 2.5910 -0.2673 3.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2229 -93.2513 -76.6321 5.4600 -0.4048 1.4791

JOB |

Energies

Energy Value Units
SCF Done: -2100.14987579 Eh
Zero-point correction 0.070839 Eh
Thermal correction to Energy 0.083554 Eh
Thermal correction to Enthalpy 0.084498 Eh
Thermal correction to Gibbs Free Energy 0.028708 Eh
Sum of electronic and zero-point Energies -2100.079037 Eh
Sum of electronic and thermal Energies -2100.066322 Eh
Sum of electronic and thermal Enthalpies -2100.065378 Eh
Sum of electronic and thermal Free Energies -2100.121168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8502 -0.0380 2.5431 3.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6498 -76.5016 -93.8390 -0.0603 -6.0152 0.0066

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