GENERAL INFO

Title: 000258932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9Cl2N2OP
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: -1907.67409159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2623 -1.9096 -2.0612 5.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2065 -129.2277 -122.1286 9.9213 5.7441 -10.1178

JOB |

Energies

Energy Value Units
SCF Done: -1907.67410089 Eh
Zero-point correction 0.186142 Eh
Thermal correction to Energy 0.202260 Eh
Thermal correction to Enthalpy 0.203204 Eh
Thermal correction to Gibbs Free Energy 0.140910 Eh
Sum of electronic and zero-point Energies -1907.487959 Eh
Sum of electronic and thermal Energies -1907.471841 Eh
Sum of electronic and thermal Enthalpies -1907.470897 Eh
Sum of electronic and thermal Free Energies -1907.533191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0339 3.2001 0.0119 5.9650

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5372 -134.3255 -114.8507 13.5682 0.1400 -0.1143

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