GENERAL INFO

Title: 000036702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 Cl 3 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: -1948.69074819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1599 3.0165 -1.1306 3.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3035 -77.1914 -77.3568 -1.4398 -1.6562 2.1397

JOB |

Energies

Energy Value Units
SCF Done: -1948.69075987 Eh
Zero-point correction 0.043432 Eh
Thermal correction to Energy 0.053649 Eh
Thermal correction to Enthalpy 0.054593 Eh
Thermal correction to Gibbs Free Energy 0.004865 Eh
Sum of electronic and zero-point Energies -1948.647328 Eh
Sum of electronic and thermal Energies -1948.637111 Eh
Sum of electronic and thermal Enthalpies -1948.636167 Eh
Sum of electronic and thermal Free Energies -1948.685895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2253 -2.5622 -1.9124 3.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4734 -76.8713 -79.2753 -2.7045 1.3532 -2.3819

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