GENERAL INFO

Title: 000148662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 Cl 2 N 1 O 3 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: -2091.92131221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2334 -1.3756 -0.6435 3.5722

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1792 -145.7470 -174.5504 2.7720 -4.1990 -12.0066

JOB |

Energies

Energy Value Units
SCF Done: -2091.92121259 Eh
Zero-point correction 0.430139 Eh
Thermal correction to Energy 0.457620 Eh
Thermal correction to Enthalpy 0.458564 Eh
Thermal correction to Gibbs Free Energy 0.364122 Eh
Sum of electronic and zero-point Energies -2091.491074 Eh
Sum of electronic and thermal Energies -2091.463593 Eh
Sum of electronic and thermal Enthalpies -2091.462649 Eh
Sum of electronic and thermal Free Energies -2091.557091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3039 0.9776 0.9478 3.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8081 -140.9620 -179.2667 -2.4048 2.4303 -2.1896

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