GENERAL INFO

Title: 000211506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19Cl2O4P
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: -1953.54327052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9227 -1.2168 -2.7904 3.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5931 -128.9288 -130.0154 -0.1102 5.5958 7.5536

JOB |

Energies

Energy Value Units
SCF Done: -1953.54324008 Eh
Zero-point correction 0.281379 Eh
Thermal correction to Energy 0.303483 Eh
Thermal correction to Enthalpy 0.304428 Eh
Thermal correction to Gibbs Free Energy 0.225281 Eh
Sum of electronic and zero-point Energies -1953.261861 Eh
Sum of electronic and thermal Energies -1953.239757 Eh
Sum of electronic and thermal Enthalpies -1953.238812 Eh
Sum of electronic and thermal Free Energies -1953.317960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8605 -1.3620 2.7429 3.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9654 -127.3996 -130.8100 -1.0258 4.7243 -8.5941

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