GENERAL INFO

Title: 000137456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71005
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: -1760.36614595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8796 -1.6855 0.1510 1.9072

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7810 -59.3487 -56.8050 -1.6040 -0.9502 0.5340

JOB |

Energies

Energy Value Units
SCF Done: -1760.36612620 Eh
Zero-point correction 0.031081 Eh
Thermal correction to Energy 0.038139 Eh
Thermal correction to Enthalpy 0.039083 Eh
Thermal correction to Gibbs Free Energy -0.002510 Eh
Sum of electronic and zero-point Energies -1760.335045 Eh
Sum of electronic and thermal Energies -1760.327987 Eh
Sum of electronic and thermal Enthalpies -1760.327043 Eh
Sum of electronic and thermal Free Energies -1760.368636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6948 -1.7748 0.0680 1.9072

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0107 -58.8404 -56.7272 -1.1024 -0.7595 0.5901

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