GENERAL INFO

Title: 000299959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H25Cl2N2O3P
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: -2067.49185087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0165 4.9510 1.1261 5.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7542 -155.9427 -163.8080 -6.2920 -10.5685 4.4314

JOB |

Energies

Energy Value Units
SCF Done: -2067.49184011 Eh
Zero-point correction 0.368022 Eh
Thermal correction to Energy 0.394652 Eh
Thermal correction to Enthalpy 0.395596 Eh
Thermal correction to Gibbs Free Energy 0.305008 Eh
Sum of electronic and zero-point Energies -2067.123818 Eh
Sum of electronic and thermal Energies -2067.097188 Eh
Sum of electronic and thermal Enthalpies -2067.096244 Eh
Sum of electronic and thermal Free Energies -2067.186832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6418 -4.7965 0.2855 5.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8626 -142.7853 -165.7349 16.2434 -7.0637 -4.1657

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