GENERAL INFO

Title: 000189733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 Cl 2 N 2 O 3 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: -1871.25960531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0620 -5.6847 -0.2267 6.4609

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5367 -95.0281 -119.6027 0.0474 5.4654 -9.9073

JOB |

Energies

Energy Value Units
SCF Done: -1871.25966727 Eh
Zero-point correction 0.230187 Eh
Thermal correction to Energy 0.249268 Eh
Thermal correction to Enthalpy 0.250213 Eh
Thermal correction to Gibbs Free Energy 0.177992 Eh
Sum of electronic and zero-point Energies -1871.029480 Eh
Sum of electronic and thermal Energies -1871.010399 Eh
Sum of electronic and thermal Enthalpies -1871.009455 Eh
Sum of electronic and thermal Free Energies -1871.081676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5895 -6.3622 -0.9559 6.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9608 -101.2198 -119.0072 16.0013 13.0852 5.6304

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