GENERAL INFO

Title: 000070085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 Cl 3 O 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: -2142.73840953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4172 3.1313 1.0681 3.3347

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2061 -95.5907 -108.2583 0.6960 0.3721 -1.0112

JOB |

Energies

Energy Value Units
SCF Done: -2142.73840422 Eh
Zero-point correction 0.150956 Eh
Thermal correction to Energy 0.167762 Eh
Thermal correction to Enthalpy 0.168706 Eh
Thermal correction to Gibbs Free Energy 0.102027 Eh
Sum of electronic and zero-point Energies -2142.587448 Eh
Sum of electronic and thermal Energies -2142.570642 Eh
Sum of electronic and thermal Enthalpies -2142.569698 Eh
Sum of electronic and thermal Free Energies -2142.636378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0308 0.5393 1.2833 3.3351

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7112 -87.6108 -108.5763 1.5019 -0.0470 0.8424

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