GENERAL INFO

Title: 000147313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 Cl 4 N 1 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: -2853.67404819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6263 -2.1617 -0.9187 6.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6466 -154.1769 -172.2981 3.3594 -9.5406 -15.5743

JOB |

Energies

Energy Value Units
SCF Done: -2853.67406217 Eh
Zero-point correction 0.301239 Eh
Thermal correction to Energy 0.325536 Eh
Thermal correction to Enthalpy 0.326480 Eh
Thermal correction to Gibbs Free Energy 0.239436 Eh
Sum of electronic and zero-point Energies -2853.372823 Eh
Sum of electronic and thermal Energies -2853.348526 Eh
Sum of electronic and thermal Enthalpies -2853.347582 Eh
Sum of electronic and thermal Free Energies -2853.434626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7122 2.0345 0.6358 6.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9344 -166.8669 -157.4735 1.6305 9.7035 -18.6072

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