GENERAL INFO

Title: 000178903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 Cl 2 N 2 O 4
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: -1982.82468892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8109 4.4938 -1.4790 5.0657

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1620 -139.4979 -153.4714 6.7512 0.8330 -6.5152

JOB |

Energies

Energy Value Units
SCF Done: -1982.82468078 Eh
Zero-point correction 0.234975 Eh
Thermal correction to Energy 0.256883 Eh
Thermal correction to Enthalpy 0.257827 Eh
Thermal correction to Gibbs Free Energy 0.180694 Eh
Sum of electronic and zero-point Energies -1982.589706 Eh
Sum of electronic and thermal Energies -1982.567798 Eh
Sum of electronic and thermal Enthalpies -1982.566854 Eh
Sum of electronic and thermal Free Energies -1982.643987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4396 5.0151 -0.5651 5.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0216 -135.0227 -155.6090 -6.9201 3.7134 -2.5383

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