GENERAL INFO

Title: 000122565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 Cl 1 N 1 O 7 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: -2115.07258065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3054 -1.8201 2.5208 3.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5026 -176.8288 -184.9268 10.0220 11.4066 -23.4544

JOB |

Energies

Energy Value Units
SCF Done: -2115.07258685 Eh
Zero-point correction 0.328852 Eh
Thermal correction to Energy 0.357118 Eh
Thermal correction to Enthalpy 0.358062 Eh
Thermal correction to Gibbs Free Energy 0.267818 Eh
Sum of electronic and zero-point Energies -2114.743735 Eh
Sum of electronic and thermal Energies -2114.715469 Eh
Sum of electronic and thermal Enthalpies -2114.714525 Eh
Sum of electronic and thermal Free Energies -2114.804769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3880 1.9128 2.4055 3.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6062 -175.2801 -187.6113 9.0416 -12.4196 22.3397

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