GENERAL INFO

Title: 000156718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95409
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: -2435.68077017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5877 -1.3398 -3.8456 7.7448

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5632 -232.7026 -164.6719 -4.5759 -7.8130 2.8289

JOB |

Energies

Energy Value Units
SCF Done: -2435.68078925 Eh
Zero-point correction 0.238264 Eh
Thermal correction to Energy 0.263789 Eh
Thermal correction to Enthalpy 0.264733 Eh
Thermal correction to Gibbs Free Energy 0.176588 Eh
Sum of electronic and zero-point Energies -2435.442525 Eh
Sum of electronic and thermal Energies -2435.417000 Eh
Sum of electronic and thermal Enthalpies -2435.416056 Eh
Sum of electronic and thermal Free Energies -2435.504201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5686 6.5212 4.1401 7.7453

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.0730 -191.4803 -163.6133 -0.0885 0.0174 5.3738

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