GENERAL INFO

Title: 000156719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 2 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: -2435.67554142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4302 -3.3395 -9.4004 11.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6450 -187.8747 -170.8070 -4.9500 9.2605 0.9193

JOB |

Energies

Energy Value Units
SCF Done: -2435.67543325 Eh
Zero-point correction 0.237943 Eh
Thermal correction to Energy 0.262612 Eh
Thermal correction to Enthalpy 0.263556 Eh
Thermal correction to Gibbs Free Energy 0.177760 Eh
Sum of electronic and zero-point Energies -2435.437490 Eh
Sum of electronic and thermal Energies -2435.412822 Eh
Sum of electronic and thermal Enthalpies -2435.411878 Eh
Sum of electronic and thermal Free Energies -2435.497673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2689 4.2936 10.2685 11.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0207 -172.5709 -171.2214 -4.0891 -2.0290 -12.7480

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