GENERAL INFO

Title: 000213167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18Cl2NO3P
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: -1970.53695700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7139 -3.3287 -1.8620 5.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8841 -125.2274 -133.2948 -10.8118 0.0306 6.5164

JOB |

Energies

Energy Value Units
SCF Done: -1970.53694570 Eh
Zero-point correction 0.280370 Eh
Thermal correction to Energy 0.301641 Eh
Thermal correction to Enthalpy 0.302585 Eh
Thermal correction to Gibbs Free Energy 0.223578 Eh
Sum of electronic and zero-point Energies -1970.256576 Eh
Sum of electronic and thermal Energies -1970.235305 Eh
Sum of electronic and thermal Enthalpies -1970.234361 Eh
Sum of electronic and thermal Free Energies -1970.313368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9588 1.4076 1.3304 5.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8814 -115.1727 -134.8653 3.1865 -4.3543 4.5746

Report data Creative Commons License
This HTML file Creative Commons License