GENERAL INFO

Title: 000261435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18Cl2N3O3P
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: -2346.37344488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9792 -3.8947 -0.6055 4.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6549 -210.6129 -188.7664 -10.8173 -2.2509 0.4055

JOB |

Energies

Energy Value Units
SCF Done: -2346.37340678 Eh
Zero-point correction 0.333515 Eh
Thermal correction to Energy 0.359888 Eh
Thermal correction to Enthalpy 0.360832 Eh
Thermal correction to Gibbs Free Energy 0.272792 Eh
Sum of electronic and zero-point Energies -2346.039892 Eh
Sum of electronic and thermal Energies -2346.013519 Eh
Sum of electronic and thermal Enthalpies -2346.012575 Eh
Sum of electronic and thermal Free Energies -2346.100615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6054 4.0034 0.3014 4.0601

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2027 -211.5067 -186.9989 -14.5837 8.8887 -1.1767

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