GENERAL INFO

Title: 000145610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 Cl 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: -1760.29722395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8680 -0.5688 1.8211 2.0961

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7786 -58.1298 -56.3738 0.7987 2.7160 -1.7956

JOB |

Energies

Energy Value Units
SCF Done: -1760.29720157 Eh
Zero-point correction 0.025060 Eh
Thermal correction to Energy 0.031860 Eh
Thermal correction to Enthalpy 0.032804 Eh
Thermal correction to Gibbs Free Energy -0.006977 Eh
Sum of electronic and zero-point Energies -1760.272141 Eh
Sum of electronic and thermal Energies -1760.265341 Eh
Sum of electronic and thermal Enthalpies -1760.264397 Eh
Sum of electronic and thermal Free Energies -1760.304179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7305 -0.0084 1.1825 2.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8110 -57.5921 -58.8080 -0.0257 3.4599 0.0076

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