GENERAL INFO

Title: 000114513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 Cl 3 O 4 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: -2139.37971591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5236 -2.0078 2.4069 3.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5186 -93.6736 -93.0049 -2.2544 6.4995 8.8960

JOB |

Energies

Energy Value Units
SCF Done: -2139.37973349 Eh
Zero-point correction 0.099011 Eh
Thermal correction to Energy 0.112838 Eh
Thermal correction to Enthalpy 0.113783 Eh
Thermal correction to Gibbs Free Energy 0.057902 Eh
Sum of electronic and zero-point Energies -2139.280723 Eh
Sum of electronic and thermal Energies -2139.266895 Eh
Sum of electronic and thermal Enthalpies -2139.265951 Eh
Sum of electronic and thermal Free Energies -2139.321831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6821 -1.8074 -2.4594 3.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1068 -91.3174 -95.7300 1.9011 7.4911 -8.2798

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