GENERAL INFO

Title: 000215815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20Cl3O4P
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: -2414.15353519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8818 3.4754 -2.0011 4.4299

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6806 -141.6291 -144.6761 -6.1256 1.7114 -1.3109

JOB |

Energies

Energy Value Units
SCF Done: -2414.15340807 Eh
Zero-point correction 0.294632 Eh
Thermal correction to Energy 0.318912 Eh
Thermal correction to Enthalpy 0.319856 Eh
Thermal correction to Gibbs Free Energy 0.236078 Eh
Sum of electronic and zero-point Energies -2413.858776 Eh
Sum of electronic and thermal Energies -2413.834497 Eh
Sum of electronic and thermal Enthalpies -2413.833552 Eh
Sum of electronic and thermal Free Energies -2413.917330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4204 0.1375 2.8122 4.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9702 -124.2399 -145.6729 4.7410 -2.1301 2.7924

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