GENERAL INFO

Title: 000279193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14Cl2N3O3P
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: -2343.89068384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5033 0.7911 -3.4108 4.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5120 -215.5502 -179.2201 -11.7746 -8.1021 -19.4524

JOB |

Energies

Energy Value Units
SCF Done: -2343.89074670 Eh
Zero-point correction 0.287119 Eh
Thermal correction to Energy 0.312144 Eh
Thermal correction to Enthalpy 0.313088 Eh
Thermal correction to Gibbs Free Energy 0.226723 Eh
Sum of electronic and zero-point Energies -2343.603628 Eh
Sum of electronic and thermal Energies -2343.578603 Eh
Sum of electronic and thermal Enthalpies -2343.577659 Eh
Sum of electronic and thermal Free Energies -2343.664024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6384 -2.3266 -3.2300 4.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.8389 -193.0298 -173.1128 -10.3814 -9.7932 1.2122

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