GENERAL INFO

Title: 000283503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6Cl3OP
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: -2066.21728812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9465 -0.5140 -1.9997 5.3601

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9324 -105.4180 -95.7354 -3.8958 -4.0418 -2.3808

JOB |

Energies

Energy Value Units
SCF Done: -2066.21731422 Eh
Zero-point correction 0.114004 Eh
Thermal correction to Energy 0.126991 Eh
Thermal correction to Enthalpy 0.127936 Eh
Thermal correction to Gibbs Free Energy 0.071705 Eh
Sum of electronic and zero-point Energies -2066.103310 Eh
Sum of electronic and thermal Energies -2066.090323 Eh
Sum of electronic and thermal Enthalpies -2066.089379 Eh
Sum of electronic and thermal Free Energies -2066.145610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8280 0.2578 -2.3132 5.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5780 -104.8395 -96.9366 -3.2434 3.1341 3.1855

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