GENERAL INFO

Title: 000157426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 7 Cl 2 N 3 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: -1997.48905230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0221 0.5307 -3.4454 7.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4765 -162.6554 -168.0234 4.3684 -8.0951 -2.2031

JOB |

Energies

Energy Value Units
SCF Done: -1997.48913372 Eh
Zero-point correction 0.197753 Eh
Thermal correction to Energy 0.219026 Eh
Thermal correction to Enthalpy 0.219971 Eh
Thermal correction to Gibbs Free Energy 0.143434 Eh
Sum of electronic and zero-point Energies -1997.291381 Eh
Sum of electronic and thermal Energies -1997.270107 Eh
Sum of electronic and thermal Enthalpies -1997.269163 Eh
Sum of electronic and thermal Free Energies -1997.345700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9719 2.1735 -2.8499 7.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4745 -161.2419 -168.4122 6.8647 -4.7575 0.2574

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