GENERAL INFO

Title: 000158773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 Cl 2 N 2 O 1 P 1
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: -1565.14013851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5626 2.8128 -3.5058 5.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6754 -71.1919 -81.3905 2.5511 -0.0942 4.9638

JOB |

Energies

Energy Value Units
SCF Done: -1565.14014623 Eh
Zero-point correction 0.131347 Eh
Thermal correction to Energy 0.144019 Eh
Thermal correction to Enthalpy 0.144964 Eh
Thermal correction to Gibbs Free Energy 0.091246 Eh
Sum of electronic and zero-point Energies -1565.008799 Eh
Sum of electronic and thermal Energies -1564.996127 Eh
Sum of electronic and thermal Enthalpies -1564.995183 Eh
Sum of electronic and thermal Free Energies -1565.048901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4589 -0.6575 -4.5273 5.7352

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2359 -68.3878 -84.4652 0.1180 -1.1112 -0.2095

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