GENERAL INFO

Title: 000105331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Cl 2 N 4 O 2
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: -1944.19520722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1489 -1.7053 -1.5504 5.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4564 -154.3545 -161.9164 0.2626 2.4640 -6.0730

JOB |

Energies

Energy Value Units
SCF Done: -1944.19520499 Eh
Zero-point correction 0.278258 Eh
Thermal correction to Energy 0.301674 Eh
Thermal correction to Enthalpy 0.302618 Eh
Thermal correction to Gibbs Free Energy 0.221474 Eh
Sum of electronic and zero-point Energies -1943.916947 Eh
Sum of electronic and thermal Energies -1943.893531 Eh
Sum of electronic and thermal Enthalpies -1943.892587 Eh
Sum of electronic and thermal Free Energies -1943.973731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2576 -1.6357 1.2257 5.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6853 -155.5669 -160.5305 -2.2065 3.8449 6.5189

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