GENERAL INFO

Title: 000265075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5Cl2N2OP
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: -1638.90534960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3048 -0.2234 0.0388 4.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7046 -85.8336 -89.7063 -5.7762 -1.8783 1.5680

JOB |

Energies

Energy Value Units
SCF Done: -1638.90532430 Eh
Zero-point correction 0.100439 Eh
Thermal correction to Energy 0.110879 Eh
Thermal correction to Enthalpy 0.111823 Eh
Thermal correction to Gibbs Free Energy 0.062798 Eh
Sum of electronic and zero-point Energies -1638.804885 Eh
Sum of electronic and thermal Energies -1638.794446 Eh
Sum of electronic and thermal Enthalpies -1638.793502 Eh
Sum of electronic and thermal Free Energies -1638.842526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2529 0.0260 -0.7038 4.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9168 -90.2464 -86.7698 -0.2483 5.4419 -0.1729

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