GENERAL INFO

Title: 000245665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17Cl2N2O2P
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: -1873.41893040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0397 2.8372 -0.8667 5.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5364 -132.7233 -122.9925 -0.1921 -1.4416 11.7834

JOB |

Energies

Energy Value Units
SCF Done: -1873.41887857 Eh
Zero-point correction 0.263582 Eh
Thermal correction to Energy 0.281584 Eh
Thermal correction to Enthalpy 0.282528 Eh
Thermal correction to Gibbs Free Energy 0.214099 Eh
Sum of electronic and zero-point Energies -1873.155297 Eh
Sum of electronic and thermal Energies -1873.137295 Eh
Sum of electronic and thermal Enthalpies -1873.136351 Eh
Sum of electronic and thermal Free Energies -1873.204780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5345 1.6202 -0.9671 5.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6254 -139.4770 -115.6325 4.4141 -1.3848 4.3227

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