GENERAL INFO

Title: 000211508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25Cl2O4P
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: -2071.29603755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2213 0.6258 2.8515 3.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6270 -149.6758 -148.8445 -2.4991 9.5235 7.4501

JOB |

Energies

Energy Value Units
SCF Done: -2071.29595056 Eh
Zero-point correction 0.365160 Eh
Thermal correction to Energy 0.391391 Eh
Thermal correction to Enthalpy 0.392335 Eh
Thermal correction to Gibbs Free Energy 0.302911 Eh
Sum of electronic and zero-point Energies -2070.930790 Eh
Sum of electronic and thermal Energies -2070.904560 Eh
Sum of electronic and thermal Enthalpies -2070.903616 Eh
Sum of electronic and thermal Free Energies -2070.993039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1561 -1.1602 2.7080 3.1648

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6256 -146.2499 -150.9390 -0.8421 -10.0303 -7.6765

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