GENERAL INFO

Title: 000134773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -1794.88597227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3765 1.5956 -5.0426 6.8650

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1939 -122.9428 -112.2646 -3.2741 11.9062 -1.3381

JOB |

Energies

Energy Value Units
SCF Done: -1794.88593621 Eh
Zero-point correction 0.204407 Eh
Thermal correction to Energy 0.219943 Eh
Thermal correction to Enthalpy 0.220887 Eh
Thermal correction to Gibbs Free Energy 0.159155 Eh
Sum of electronic and zero-point Energies -1794.681529 Eh
Sum of electronic and thermal Energies -1794.665994 Eh
Sum of electronic and thermal Enthalpies -1794.665049 Eh
Sum of electronic and thermal Free Energies -1794.726781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5399 -0.5302 -5.1199 6.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5952 -119.3306 -111.4196 10.3448 13.2282 5.4487

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