GENERAL INFO

Title: 000063446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Cl 2 N 2 O 1
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: -1759.81447768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5881 1.5216 -0.1715 4.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2913 -153.1092 -135.0055 3.1096 0.3771 -0.3480

JOB |

Energies

Energy Value Units
SCF Done: -1759.81449307 Eh
Zero-point correction 0.266210 Eh
Thermal correction to Energy 0.286859 Eh
Thermal correction to Enthalpy 0.287803 Eh
Thermal correction to Gibbs Free Energy 0.215156 Eh
Sum of electronic and zero-point Energies -1759.548283 Eh
Sum of electronic and thermal Energies -1759.527634 Eh
Sum of electronic and thermal Enthalpies -1759.526690 Eh
Sum of electronic and thermal Free Energies -1759.599337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6106 1.4196 0.3491 4.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1685 -152.9172 -135.3788 -3.2656 -0.0723 -2.6300

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