GENERAL INFO

Title: 000034423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 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: -1943.48862885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2571 4.8533 -1.5732 7.3258

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1451 -155.0294 -153.5110 9.5161 7.2543 0.2081

JOB |

Energies

Energy Value Units
SCF Done: -1943.48862120 Eh
Zero-point correction 0.206799 Eh
Thermal correction to Energy 0.226833 Eh
Thermal correction to Enthalpy 0.227777 Eh
Thermal correction to Gibbs Free Energy 0.154641 Eh
Sum of electronic and zero-point Energies -1943.281822 Eh
Sum of electronic and thermal Energies -1943.261788 Eh
Sum of electronic and thermal Enthalpies -1943.260844 Eh
Sum of electronic and thermal Free Energies -1943.333980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0148 -5.3101 0.5694 7.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8045 -153.1837 -152.0133 11.2308 -11.9602 -0.1338

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