GENERAL INFO

Title: 000095988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 Cl 2 N 2 O 2 P 1
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: -1835.36229245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2760 0.4515 4.7675 6.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4049 -125.1841 -122.0676 1.7884 -8.3837 0.5109

JOB |

Energies

Energy Value Units
SCF Done: -1835.36221446 Eh
Zero-point correction 0.256060 Eh
Thermal correction to Energy 0.274346 Eh
Thermal correction to Enthalpy 0.275290 Eh
Thermal correction to Gibbs Free Energy 0.206528 Eh
Sum of electronic and zero-point Energies -1835.106155 Eh
Sum of electronic and thermal Energies -1835.087869 Eh
Sum of electronic and thermal Enthalpies -1835.086924 Eh
Sum of electronic and thermal Free Energies -1835.155686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0719 -0.1598 -4.9619 6.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9265 -124.5713 -121.3005 -3.7188 -10.4726 0.8878

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