GENERAL INFO

Title: 000254862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24ClN2O3P
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: -1873.31902737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.8027 -2.8030 7.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9545 -163.8032 -170.9680 0.0000 -0.0001 17.9709

JOB |

Energies

Energy Value Units
SCF Done: -1873.31906865 Eh
Zero-point correction 0.399489 Eh
Thermal correction to Energy 0.426068 Eh
Thermal correction to Enthalpy 0.427012 Eh
Thermal correction to Gibbs Free Energy 0.337544 Eh
Sum of electronic and zero-point Energies -1872.919580 Eh
Sum of electronic and thermal Energies -1872.893001 Eh
Sum of electronic and thermal Enthalpies -1872.892057 Eh
Sum of electronic and thermal Free Energies -1872.981524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 6.4415 3.5573 7.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9599 -156.9566 -174.7140 -0.0003 0.0001 -15.7095

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