GENERAL INFO

Title: 000080518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50638
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: -2182.02585564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9554 -3.4120 1.4184 4.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4605 -114.5139 -115.6720 -3.9559 -9.4426 -6.8432

JOB |

Energies

Energy Value Units
SCF Done: -2182.02576151 Eh
Zero-point correction 0.182537 Eh
Thermal correction to Energy 0.198769 Eh
Thermal correction to Enthalpy 0.199713 Eh
Thermal correction to Gibbs Free Energy 0.134479 Eh
Sum of electronic and zero-point Energies -2181.843224 Eh
Sum of electronic and thermal Energies -2181.826993 Eh
Sum of electronic and thermal Enthalpies -2181.826049 Eh
Sum of electronic and thermal Free Energies -2181.891282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8664 -4.0102 0.7896 4.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7183 -100.2555 -112.5092 -6.2203 -13.8325 2.7708

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