GENERAL INFO

Title: 000123885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -2239.36668298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0611 -3.5722 0.2771 3.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7398 -170.8808 -176.4945 -6.7795 7.2420 0.1018

JOB |

Energies

Energy Value Units
SCF Done: -2239.36655835 Eh
Zero-point correction 0.364287 Eh
Thermal correction to Energy 0.390345 Eh
Thermal correction to Enthalpy 0.391289 Eh
Thermal correction to Gibbs Free Energy 0.303666 Eh
Sum of electronic and zero-point Energies -2239.002271 Eh
Sum of electronic and thermal Energies -2238.976214 Eh
Sum of electronic and thermal Enthalpies -2238.975270 Eh
Sum of electronic and thermal Free Energies -2239.062892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3424 -3.6985 0.4076 3.7366

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2706 -166.0421 -176.7815 -11.7049 6.5646 -1.4725

Report data Creative Commons License
This HTML file Creative Commons License