GENERAL INFO

Title: 000008783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -2182.03659194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0625 -2.5309 -0.0274 2.7451

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1830 -101.5561 -111.8039 3.0022 6.8812 3.5563

JOB |

Energies

Energy Value Units
SCF Done: -2182.03652023 Eh
Zero-point correction 0.182114 Eh
Thermal correction to Energy 0.199150 Eh
Thermal correction to Enthalpy 0.200094 Eh
Thermal correction to Gibbs Free Energy 0.133189 Eh
Sum of electronic and zero-point Energies -2181.854406 Eh
Sum of electronic and thermal Energies -2181.837370 Eh
Sum of electronic and thermal Enthalpies -2181.836426 Eh
Sum of electronic and thermal Free Energies -2181.903331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0333 -2.7441 -0.0410 2.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3296 -98.1095 -110.8472 -1.0259 5.5273 -4.9527

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