GENERAL INFO

Title: 000259110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23Cl3N3OP
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: -2697.07435372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2461 2.2627 1.5028 2.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.5483 -186.4928 -206.9310 -1.2543 -2.0201 -8.9385

JOB |

Energies

Energy Value Units
SCF Done: -2697.07444061 Eh
Zero-point correction 0.389564 Eh
Thermal correction to Energy 0.417173 Eh
Thermal correction to Enthalpy 0.418117 Eh
Thermal correction to Gibbs Free Energy 0.326498 Eh
Sum of electronic and zero-point Energies -2696.684877 Eh
Sum of electronic and thermal Energies -2696.657268 Eh
Sum of electronic and thermal Enthalpies -2696.656323 Eh
Sum of electronic and thermal Free Energies -2696.747943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3682 -2.5558 -0.8788 2.7276

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.5990 -206.2934 -185.2136 -1.9335 1.3932 8.1156

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