GENERAL INFO

Title: 000002907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -1796.10993641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1723 -0.4246 -4.9037 6.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9288 -118.6033 -115.5378 -1.8284 10.2134 0.5680

JOB |

Energies

Energy Value Units
SCF Done: -1796.10989280 Eh
Zero-point correction 0.228684 Eh
Thermal correction to Energy 0.244507 Eh
Thermal correction to Enthalpy 0.245451 Eh
Thermal correction to Gibbs Free Energy 0.183833 Eh
Sum of electronic and zero-point Energies -1795.881209 Eh
Sum of electronic and thermal Energies -1795.865386 Eh
Sum of electronic and thermal Enthalpies -1795.864442 Eh
Sum of electronic and thermal Free Energies -1795.926060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6461 -1.5025 -5.1076 6.4529

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4586 -113.4993 -114.6265 -8.1837 -11.1963 5.2571

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