GENERAL INFO

Title: 000254676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8Cl2NO2P
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: -1737.27913003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2368 0.7793 1.0406 2.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8474 -102.1108 -104.6431 -7.1671 -7.5389 1.5532

JOB |

Energies

Energy Value Units
SCF Done: -1737.27905861 Eh
Zero-point correction 0.142315 Eh
Thermal correction to Energy 0.156880 Eh
Thermal correction to Enthalpy 0.157825 Eh
Thermal correction to Gibbs Free Energy 0.097556 Eh
Sum of electronic and zero-point Energies -1737.136744 Eh
Sum of electronic and thermal Energies -1737.122178 Eh
Sum of electronic and thermal Enthalpies -1737.121234 Eh
Sum of electronic and thermal Free Energies -1737.181503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3211 0.9568 -0.6237 2.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3451 -100.7425 -104.7764 10.0423 -5.9800 -1.1557

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