GENERAL INFO

Title: 000119105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 Cl 1 N 2 O 2 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: -1258.23558341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8116 -4.1701 2.9062 6.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8588 -88.4582 -74.1462 -0.0139 -1.5790 3.2302

JOB |

Energies

Energy Value Units
SCF Done: -1258.23564806 Eh
Zero-point correction 0.181867 Eh
Thermal correction to Energy 0.194606 Eh
Thermal correction to Enthalpy 0.195550 Eh
Thermal correction to Gibbs Free Energy 0.142155 Eh
Sum of electronic and zero-point Energies -1258.053781 Eh
Sum of electronic and thermal Energies -1258.041042 Eh
Sum of electronic and thermal Enthalpies -1258.040098 Eh
Sum of electronic and thermal Free Energies -1258.093493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0166 4.2908 3.7998 6.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5000 -81.6365 -81.1306 0.5412 -3.9863 -6.8052

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