GENERAL INFO

Title: 000080089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 Cl 3 O 3 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: -1985.74278092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5652 -0.6189 0.0146 1.6832

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5698 -82.9968 -66.7646 3.2424 0.0195 -0.0269

JOB |

Energies

Energy Value Units
SCF Done: -1985.74277571 Eh
Zero-point correction 0.038548 Eh
Thermal correction to Energy 0.048785 Eh
Thermal correction to Enthalpy 0.049729 Eh
Thermal correction to Gibbs Free Energy 0.001805 Eh
Sum of electronic and zero-point Energies -1985.704228 Eh
Sum of electronic and thermal Energies -1985.693991 Eh
Sum of electronic and thermal Enthalpies -1985.693047 Eh
Sum of electronic and thermal Free Energies -1985.740970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5695 0.0021 0.6080 1.6831

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8211 -66.7644 -83.1232 0.0001 -3.1721 -0.0071

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