GENERAL INFO

Title: 000264116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10Cl2NO3P
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: -1699.43507100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9929 -2.0997 -1.3466 2.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0706 -103.0464 -82.3272 11.6022 3.1265 -3.7153

JOB |

Energies

Energy Value Units
SCF Done: -1699.43501910 Eh
Zero-point correction 0.151700 Eh
Thermal correction to Energy 0.166267 Eh
Thermal correction to Enthalpy 0.167211 Eh
Thermal correction to Gibbs Free Energy 0.107356 Eh
Sum of electronic and zero-point Energies -1699.283319 Eh
Sum of electronic and thermal Energies -1699.268752 Eh
Sum of electronic and thermal Enthalpies -1699.267808 Eh
Sum of electronic and thermal Free Energies -1699.327663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1447 1.3914 -0.8209 2.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5624 -89.4666 -81.9524 -9.6033 2.4109 0.0102

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