GENERAL INFO

Title: 000099559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63418
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: -1835.36599905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7840 0.1762 -4.6980 6.7074

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4604 -126.4115 -123.5935 -0.1169 -6.9940 3.3820

JOB |

Energies

Energy Value Units
SCF Done: -1835.36596384 Eh
Zero-point correction 0.255913 Eh
Thermal correction to Energy 0.274187 Eh
Thermal correction to Enthalpy 0.275131 Eh
Thermal correction to Gibbs Free Energy 0.206578 Eh
Sum of electronic and zero-point Energies -1835.110051 Eh
Sum of electronic and thermal Energies -1835.091777 Eh
Sum of electronic and thermal Enthalpies -1835.090832 Eh
Sum of electronic and thermal Free Energies -1835.159385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4421 -1.1758 -4.8858 6.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3655 -124.5804 -123.7307 -4.5776 -8.1381 5.5337

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