GENERAL INFO

Title: 000129097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 Cl 6 O 5 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: -3749.68396161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4973 0.4990 -0.2853 1.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4423 -178.1569 -163.2211 -6.1402 1.3431 4.3265

JOB |

Energies

Energy Value Units
SCF Done: -3749.68383464 Eh
Zero-point correction 0.187074 Eh
Thermal correction to Energy 0.210692 Eh
Thermal correction to Enthalpy 0.211636 Eh
Thermal correction to Gibbs Free Energy 0.132860 Eh
Sum of electronic and zero-point Energies -3749.496760 Eh
Sum of electronic and thermal Energies -3749.473143 Eh
Sum of electronic and thermal Enthalpies -3749.472199 Eh
Sum of electronic and thermal Free Energies -3749.550975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4067 -0.6442 0.4239 1.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1203 -164.8462 -163.5700 8.2356 4.3978 -2.7129

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