GENERAL INFO

Title: 000050488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 Cl 3 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: -2488.10064688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1407 2.1391 -2.9962 5.5406

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4461 -134.4657 -150.3426 0.2424 -12.7139 1.7801

JOB |

Energies

Energy Value Units
SCF Done: -2488.10060546 Eh
Zero-point correction 0.274601 Eh
Thermal correction to Energy 0.298417 Eh
Thermal correction to Enthalpy 0.299362 Eh
Thermal correction to Gibbs Free Energy 0.217974 Eh
Sum of electronic and zero-point Energies -2487.826004 Eh
Sum of electronic and thermal Energies -2487.802188 Eh
Sum of electronic and thermal Enthalpies -2487.801244 Eh
Sum of electronic and thermal Free Energies -2487.882631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9694 1.8137 -1.6466 5.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2354 -137.2196 -142.6483 -3.6941 9.4076 7.4220

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