GENERAL INFO

Title: 000026176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -2374.93648040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1044 0.0541 -2.5921 2.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8618 -123.4641 -140.8166 -0.6360 -0.7892 -1.2238

JOB |

Energies

Energy Value Units
SCF Done: -2374.93635315 Eh
Zero-point correction 0.268243 Eh
Thermal correction to Energy 0.290950 Eh
Thermal correction to Enthalpy 0.291895 Eh
Thermal correction to Gibbs Free Energy 0.211630 Eh
Sum of electronic and zero-point Energies -2374.668110 Eh
Sum of electronic and thermal Energies -2374.645403 Eh
Sum of electronic and thermal Enthalpies -2374.644459 Eh
Sum of electronic and thermal Free Energies -2374.724723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0109 0.0609 -2.5938 2.5945

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2723 -123.0555 -137.0900 0.1993 -1.2830 -0.6677

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