GENERAL INFO

Title: 000213166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11Cl3NO3P
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: -2274.09491889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0952 2.2486 -1.1909 3.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5126 -99.5671 -128.8838 -5.7173 -4.2225 0.6560

JOB |

Energies

Energy Value Units
SCF Done: -2274.09489144 Eh
Zero-point correction 0.178950 Eh
Thermal correction to Energy 0.198069 Eh
Thermal correction to Enthalpy 0.199013 Eh
Thermal correction to Gibbs Free Energy 0.124459 Eh
Sum of electronic and zero-point Energies -2273.915941 Eh
Sum of electronic and thermal Energies -2273.896823 Eh
Sum of electronic and thermal Enthalpies -2273.895878 Eh
Sum of electronic and thermal Free Energies -2273.970432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9158 -1.1527 -1.0155 3.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1354 -105.1361 -124.2792 6.8175 0.2237 -11.9345

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