GENERAL INFO

Title: 000186085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 4 N 2 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: -2786.39204724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3804 2.0752 -1.5943 3.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2563 -140.7634 -123.1659 16.4773 -0.8382 5.6773

JOB |

Energies

Energy Value Units
SCF Done: -2786.39196172 Eh
Zero-point correction 0.141525 Eh
Thermal correction to Energy 0.161552 Eh
Thermal correction to Enthalpy 0.162496 Eh
Thermal correction to Gibbs Free Energy 0.089305 Eh
Sum of electronic and zero-point Energies -2786.250437 Eh
Sum of electronic and thermal Energies -2786.230410 Eh
Sum of electronic and thermal Enthalpies -2786.229466 Eh
Sum of electronic and thermal Free Energies -2786.302657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5663 2.1482 -1.1473 3.5380

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0653 -143.4786 -122.0657 16.0076 0.0422 4.6363

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