GENERAL INFO

Title: 000258629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18ClN2O3P
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: -1869.75630622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -1.0176 1.5741 1.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5153 -180.5963 -160.2094 0.0196 0.0005 -4.9517

JOB |

Energies

Energy Value Units
SCF Done: -1869.75631133 Eh
Zero-point correction 0.329201 Eh
Thermal correction to Energy 0.354372 Eh
Thermal correction to Enthalpy 0.355316 Eh
Thermal correction to Gibbs Free Energy 0.270377 Eh
Sum of electronic and zero-point Energies -1869.427110 Eh
Sum of electronic and thermal Energies -1869.401939 Eh
Sum of electronic and thermal Enthalpies -1869.400995 Eh
Sum of electronic and thermal Free Energies -1869.485935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 1.2009 1.4387 1.8740

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5146 -179.8020 -161.6410 -0.0376 0.0031 6.8745

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