GENERAL INFO

Title: 000156310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Cl 2 N 2 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: -2370.78479836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8089 4.4753 -3.2035 7.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1067 -181.8401 -183.4192 -20.1508 9.2312 0.3199

JOB |

Energies

Energy Value Units
SCF Done: -2370.78469206 Eh
Zero-point correction 0.395839 Eh
Thermal correction to Energy 0.424206 Eh
Thermal correction to Enthalpy 0.425150 Eh
Thermal correction to Gibbs Free Energy 0.330159 Eh
Sum of electronic and zero-point Energies -2370.388853 Eh
Sum of electronic and thermal Energies -2370.360486 Eh
Sum of electronic and thermal Enthalpies -2370.359542 Eh
Sum of electronic and thermal Free Energies -2370.454533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6257 0.2782 3.0709 7.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4737 -188.9454 -193.8084 5.8038 -10.7413 8.0249

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