GENERAL INFO

Title: 000295605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4Cl3P
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: -1951.84193566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2756 -1.6007 -0.4683 2.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3499 -78.2586 -91.9024 1.7911 0.5400 4.1625

JOB |

Energies

Energy Value Units
SCF Done: -1951.84189500 Eh
Zero-point correction 0.082298 Eh
Thermal correction to Energy 0.092831 Eh
Thermal correction to Enthalpy 0.093776 Eh
Thermal correction to Gibbs Free Energy 0.043012 Eh
Sum of electronic and zero-point Energies -1951.759597 Eh
Sum of electronic and thermal Energies -1951.749064 Eh
Sum of electronic and thermal Enthalpies -1951.748119 Eh
Sum of electronic and thermal Free Energies -1951.798883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2604 -0.0372 1.6878 2.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4437 -93.0520 -76.8779 0.0025 1.1909 -0.5776

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