GENERAL INFO

Title: 000158772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 5 Cl 2 N 2 O 1 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: -1486.65978851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4779 -0.0949 -4.8753 5.4697

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6565 -56.3517 -69.2195 -0.1037 4.8105 -0.6521

JOB |

Energies

Energy Value Units
SCF Done: -1486.65976046 Eh
Zero-point correction 0.075997 Eh
Thermal correction to Energy 0.085500 Eh
Thermal correction to Enthalpy 0.086444 Eh
Thermal correction to Gibbs Free Energy 0.040739 Eh
Sum of electronic and zero-point Energies -1486.583764 Eh
Sum of electronic and thermal Energies -1486.574261 Eh
Sum of electronic and thermal Enthalpies -1486.573317 Eh
Sum of electronic and thermal Free Energies -1486.619022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4300 1.0204 -4.7927 5.4696

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4736 -56.8358 -68.6109 0.5631 -6.1426 2.3463

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