GENERAL INFO

Title: 000161969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 Cl 2 N 3 O 3
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: -1923.71136685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5614 -2.2036 -0.1935 2.2822

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4966 -161.6872 -149.5557 4.8641 -1.7588 -1.8326

JOB |

Energies

Energy Value Units
SCF Done: -1923.71134227 Eh
Zero-point correction 0.220024 Eh
Thermal correction to Energy 0.240271 Eh
Thermal correction to Enthalpy 0.241215 Eh
Thermal correction to Gibbs Free Energy 0.167290 Eh
Sum of electronic and zero-point Energies -1923.491318 Eh
Sum of electronic and thermal Energies -1923.471071 Eh
Sum of electronic and thermal Enthalpies -1923.470127 Eh
Sum of electronic and thermal Free Energies -1923.544052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4380 -2.2203 -0.2953 2.2822

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7036 -161.8275 -149.7542 4.3221 -1.5775 -2.4850

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