GENERAL INFO

Title: 000286775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H31Cl2N2O4P
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: -2222.32943049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0193 -3.2234 -0.5350 3.2676

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4287 -171.7095 -171.7815 4.4193 -11.5888 -5.6515

JOB |

Energies

Energy Value Units
SCF Done: -2222.32924929 Eh
Zero-point correction 0.450506 Eh
Thermal correction to Energy 0.481665 Eh
Thermal correction to Enthalpy 0.482609 Eh
Thermal correction to Gibbs Free Energy 0.383006 Eh
Sum of electronic and zero-point Energies -2221.878743 Eh
Sum of electronic and thermal Energies -2221.847584 Eh
Sum of electronic and thermal Enthalpies -2221.846640 Eh
Sum of electronic and thermal Free Energies -2221.946243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7008 -3.1895 -0.1163 3.2676

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4391 -172.3506 -163.9905 -2.1484 -12.2223 8.7925

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