GENERAL INFO

Title: 000132799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 2 N 2 O 5 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: -2284.39783646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0953 -9.4905 0.2746 10.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0511 -156.5446 -157.5640 -5.2294 9.4959 5.6801

JOB |

Energies

Energy Value Units
SCF Done: -2284.39783810 Eh
Zero-point correction 0.210472 Eh
Thermal correction to Energy 0.232967 Eh
Thermal correction to Enthalpy 0.233911 Eh
Thermal correction to Gibbs Free Energy 0.155446 Eh
Sum of electronic and zero-point Energies -2284.187366 Eh
Sum of electronic and thermal Energies -2284.164871 Eh
Sum of electronic and thermal Enthalpies -2284.163927 Eh
Sum of electronic and thermal Free Energies -2284.242393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1342 9.9499 -0.1016 10.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5674 -159.6221 -157.2724 7.3630 -8.7095 6.4527

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