GENERAL INFO

Title: 000096193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 3 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: -2468.01969985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4258 -0.0359 3.9248 3.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8537 -152.4822 -155.6375 5.8791 -8.7424 -10.6747

JOB |

Energies

Energy Value Units
SCF Done: -2468.01958379 Eh
Zero-point correction 0.277983 Eh
Thermal correction to Energy 0.300264 Eh
Thermal correction to Enthalpy 0.301208 Eh
Thermal correction to Gibbs Free Energy 0.221017 Eh
Sum of electronic and zero-point Energies -2467.741601 Eh
Sum of electronic and thermal Energies -2467.719320 Eh
Sum of electronic and thermal Enthalpies -2467.718375 Eh
Sum of electronic and thermal Free Energies -2467.798566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6152 0.7656 3.8246 3.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9342 -155.0878 -151.3858 4.3373 -6.7197 -11.7044

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