GENERAL INFO

Title: 000054114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 Cl 2 N 1 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: -1933.73128974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9116 -1.1723 -5.0726 7.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4330 -140.8255 -135.7135 1.9517 -5.5029 -5.6181

JOB |

Energies

Energy Value Units
SCF Done: -1933.73139263 Eh
Zero-point correction 0.298473 Eh
Thermal correction to Energy 0.319410 Eh
Thermal correction to Enthalpy 0.320355 Eh
Thermal correction to Gibbs Free Energy 0.247052 Eh
Sum of electronic and zero-point Energies -1933.432920 Eh
Sum of electronic and thermal Energies -1933.411982 Eh
Sum of electronic and thermal Enthalpies -1933.411038 Eh
Sum of electronic and thermal Free Energies -1933.484341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1823 0.5390 -4.9076 7.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5189 -140.4030 -134.9432 6.1378 5.8827 6.7040

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