GENERAL INFO

Title: 000265431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19Cl2N2O2P
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: -2179.06157733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3378 -3.5628 7.2470 8.1855

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3875 -158.0138 -164.8787 -7.7750 5.0302 -2.9313

JOB |

Energies

Energy Value Units
SCF Done: -2179.06139842 Eh
Zero-point correction 0.329744 Eh
Thermal correction to Energy 0.353412 Eh
Thermal correction to Enthalpy 0.354356 Eh
Thermal correction to Gibbs Free Energy 0.272519 Eh
Sum of electronic and zero-point Energies -2178.731654 Eh
Sum of electronic and thermal Energies -2178.707987 Eh
Sum of electronic and thermal Enthalpies -2178.707042 Eh
Sum of electronic and thermal Free Energies -2178.788880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3882 -7.3892 2.5892 8.1858

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8833 -152.5560 -164.1598 -3.5733 -2.5568 3.4003

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