GENERAL INFO

Title: 000110959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -2299.79239810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5734 -1.9834 0.2205 3.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6740 -117.5835 -131.5284 -3.4254 -4.8098 -10.9428

JOB |

Energies

Energy Value Units
SCF Done: -2299.79236630 Eh
Zero-point correction 0.264440 Eh
Thermal correction to Energy 0.286008 Eh
Thermal correction to Enthalpy 0.286952 Eh
Thermal correction to Gibbs Free Energy 0.210039 Eh
Sum of electronic and zero-point Energies -2299.527926 Eh
Sum of electronic and thermal Energies -2299.506358 Eh
Sum of electronic and thermal Enthalpies -2299.505414 Eh
Sum of electronic and thermal Free Energies -2299.582328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9682 -2.4961 -0.7072 3.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0799 -111.1729 -132.4007 -1.4185 -8.6620 -4.8291

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