GENERAL INFO

Title: 000158813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 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: -1643.65426840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9578 -2.2486 2.5251 3.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6123 -88.8860 -97.1707 2.2884 -1.9351 -2.9264

JOB |

Energies

Energy Value Units
SCF Done: -1643.65426527 Eh
Zero-point correction 0.187087 Eh
Thermal correction to Energy 0.202412 Eh
Thermal correction to Enthalpy 0.203357 Eh
Thermal correction to Gibbs Free Energy 0.142398 Eh
Sum of electronic and zero-point Energies -1643.467179 Eh
Sum of electronic and thermal Energies -1643.451853 Eh
Sum of electronic and thermal Enthalpies -1643.450909 Eh
Sum of electronic and thermal Free Energies -1643.511867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7962 -0.5036 -2.9782 3.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2946 -81.8812 -95.7082 -2.8467 -4.4267 -5.7286

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