GENERAL INFO

Title: 000114861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90044
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: -1258.23327502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2094 -4.0084 -4.4569 6.7994

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3349 -88.7534 -81.7773 7.7003 0.5528 -5.7561

JOB |

Energies

Energy Value Units
SCF Done: -1258.23318752 Eh
Zero-point correction 0.182111 Eh
Thermal correction to Energy 0.194907 Eh
Thermal correction to Enthalpy 0.195851 Eh
Thermal correction to Gibbs Free Energy 0.141282 Eh
Sum of electronic and zero-point Energies -1258.051076 Eh
Sum of electronic and thermal Energies -1258.038281 Eh
Sum of electronic and thermal Enthalpies -1258.037336 Eh
Sum of electronic and thermal Free Energies -1258.091906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7961 -4.5843 4.1698 6.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8933 -86.1548 -81.6874 -9.6175 2.7629 5.8304

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