GENERAL INFO

Title: 000290261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19Cl3N3O2P
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: -2503.39436028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2897 -0.9876 -0.2281 6.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0309 -165.2473 -162.1345 15.7239 -11.5851 7.4569

JOB |

Energies

Energy Value Units
SCF Done: -2503.39433156 Eh
Zero-point correction 0.305911 Eh
Thermal correction to Energy 0.330800 Eh
Thermal correction to Enthalpy 0.331744 Eh
Thermal correction to Gibbs Free Energy 0.245509 Eh
Sum of electronic and zero-point Energies -2503.088420 Eh
Sum of electronic and thermal Energies -2503.063531 Eh
Sum of electronic and thermal Enthalpies -2503.062587 Eh
Sum of electronic and thermal Free Energies -2503.148823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0273 -1.4688 -1.4529 6.3716

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6336 -165.8137 -156.4349 22.0365 -0.6139 4.3258

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