GENERAL INFO

Title: 000170394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 Cl 3 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: -2364.41666596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2839 -0.3016 0.5188 7.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5693 -159.8652 -163.9877 4.7523 -5.1636 5.9319

JOB |

Energies

Energy Value Units
SCF Done: -2364.41664252 Eh
Zero-point correction 0.244098 Eh
Thermal correction to Energy 0.266302 Eh
Thermal correction to Enthalpy 0.267246 Eh
Thermal correction to Gibbs Free Energy 0.189979 Eh
Sum of electronic and zero-point Energies -2364.172545 Eh
Sum of electronic and thermal Energies -2364.150341 Eh
Sum of electronic and thermal Enthalpies -2364.149397 Eh
Sum of electronic and thermal Free Energies -2364.226663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2954 -0.0371 0.4388 7.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0712 -157.6033 -166.6221 2.8800 5.5071 -4.5654

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