GENERAL INFO

Title: 000074799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 Cl 3 O 1 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: -1835.48503612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6287 1.7699 2.4980 3.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4562 -63.1118 -67.6615 1.8243 0.5264 1.4628

JOB |

Energies

Energy Value Units
SCF Done: -1835.48509842 Eh
Zero-point correction 0.034806 Eh
Thermal correction to Energy 0.042933 Eh
Thermal correction to Enthalpy 0.043877 Eh
Thermal correction to Gibbs Free Energy -0.000069 Eh
Sum of electronic and zero-point Energies -1835.450292 Eh
Sum of electronic and thermal Energies -1835.442165 Eh
Sum of electronic and thermal Enthalpies -1835.441221 Eh
Sum of electronic and thermal Free Energies -1835.485167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2934 -1.8346 -2.6434 3.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6555 -62.5821 -68.3157 -1.5701 -0.3514 1.6760

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