GENERAL INFO

Title: 000080182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -2103.51990206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1981 2.5028 0.8315 2.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2661 -110.4661 -94.6998 -0.2595 13.4224 -3.5797

JOB |

Energies

Energy Value Units
SCF Done: -2103.51992551 Eh
Zero-point correction 0.126524 Eh
Thermal correction to Energy 0.140860 Eh
Thermal correction to Enthalpy 0.141804 Eh
Thermal correction to Gibbs Free Energy 0.081284 Eh
Sum of electronic and zero-point Energies -2103.393401 Eh
Sum of electronic and thermal Energies -2103.379065 Eh
Sum of electronic and thermal Enthalpies -2103.378121 Eh
Sum of electronic and thermal Free Energies -2103.438641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3870 -0.2019 -1.1208 2.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5483 -81.4512 -94.9592 -2.0976 6.0406 -13.8296

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