GENERAL INFO

Title: 000158779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: -1800.62975494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0823 4.5523 -3.3123 6.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1632 -123.7689 -115.2441 -3.7110 1.9413 1.9739

JOB |

Energies

Energy Value Units
SCF Done: -1800.62960572 Eh
Zero-point correction 0.297432 Eh
Thermal correction to Energy 0.318433 Eh
Thermal correction to Enthalpy 0.319377 Eh
Thermal correction to Gibbs Free Energy 0.245895 Eh
Sum of electronic and zero-point Energies -1800.332173 Eh
Sum of electronic and thermal Energies -1800.311173 Eh
Sum of electronic and thermal Enthalpies -1800.310228 Eh
Sum of electronic and thermal Free Energies -1800.383711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8641 3.1626 4.7491 6.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4961 -111.9645 -118.6930 -5.6587 -1.0032 -3.4247

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