GENERAL INFO

Title: 000096271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Cl 4 N 1 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: -2467.90773591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3855 0.1410 0.0951 2.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0333 -115.5557 -100.9900 -2.6093 -0.7356 1.9356

JOB |

Energies

Energy Value Units
SCF Done: -2467.90762108 Eh
Zero-point correction 0.126559 Eh
Thermal correction to Energy 0.141337 Eh
Thermal correction to Enthalpy 0.142282 Eh
Thermal correction to Gibbs Free Energy 0.080457 Eh
Sum of electronic and zero-point Energies -2467.781062 Eh
Sum of electronic and thermal Energies -2467.766284 Eh
Sum of electronic and thermal Enthalpies -2467.765340 Eh
Sum of electronic and thermal Free Energies -2467.827165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4085 2.3490 0.1906 2.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6745 -115.9386 -101.9149 -2.3137 -2.4943 -3.9114

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