GENERAL INFO

Title: 000156730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 4 N 2 O 7 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: -3354.42767673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5781 -0.1687 -1.0031 6.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9173 -230.3768 -196.8540 0.3877 -5.2507 2.3240

JOB |

Energies

Energy Value Units
SCF Done: -3354.42765331 Eh
Zero-point correction 0.218644 Eh
Thermal correction to Energy 0.245953 Eh
Thermal correction to Enthalpy 0.246898 Eh
Thermal correction to Gibbs Free Energy 0.155587 Eh
Sum of electronic and zero-point Energies -3354.209009 Eh
Sum of electronic and thermal Energies -3354.181700 Eh
Sum of electronic and thermal Enthalpies -3354.180756 Eh
Sum of electronic and thermal Free Energies -3354.272067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3689 6.4909 1.4315 6.6571

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.5710 -222.0794 -196.5397 0.4639 -0.6960 2.2858

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