GENERAL INFO

Title: 000113851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Cl 4 N 4 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: -3014.41277571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7832 -4.5315 -0.2576 6.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9740 -191.6207 -195.4950 -4.1708 -6.8799 -11.0064

JOB |

Energies

Energy Value Units
SCF Done: -3014.41269893 Eh
Zero-point correction 0.290171 Eh
Thermal correction to Energy 0.319070 Eh
Thermal correction to Enthalpy 0.320014 Eh
Thermal correction to Gibbs Free Energy 0.224955 Eh
Sum of electronic and zero-point Energies -3014.122527 Eh
Sum of electronic and thermal Energies -3014.093629 Eh
Sum of electronic and thermal Enthalpies -3014.092685 Eh
Sum of electronic and thermal Free Energies -3014.187744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1785 5.7712 0.2628 6.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7598 -194.3281 -195.4834 4.2482 3.4647 -13.1578

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