GENERAL INFO

Title: 000238026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10Cl4N3P3
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: -3490.02809358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7982 7.8232 0.0402 8.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1540 -185.0084 -180.3741 -10.5525 -3.5389 1.6610

JOB |

Energies

Energy Value Units
SCF Done: -3490.02801067 Eh
Zero-point correction 0.199782 Eh
Thermal correction to Energy 0.222876 Eh
Thermal correction to Enthalpy 0.223820 Eh
Thermal correction to Gibbs Free Energy 0.143362 Eh
Sum of electronic and zero-point Energies -3489.828229 Eh
Sum of electronic and thermal Energies -3489.805135 Eh
Sum of electronic and thermal Enthalpies -3489.804190 Eh
Sum of electronic and thermal Free Energies -3489.884648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4075 2.2115 0.2325 8.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7402 -163.4016 -181.2131 3.8277 0.0549 -0.6412

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