GENERAL INFO

Title: 000173558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -1945.49606608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5374 2.6018 -3.0215 4.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6031 -149.7182 -169.5596 -12.2512 -11.7639 9.7626

JOB |

Energies

Energy Value Units
SCF Done: -1945.49601696 Eh
Zero-point correction 0.305598 Eh
Thermal correction to Energy 0.329217 Eh
Thermal correction to Enthalpy 0.330161 Eh
Thermal correction to Gibbs Free Energy 0.247542 Eh
Sum of electronic and zero-point Energies -1945.190419 Eh
Sum of electronic and thermal Energies -1945.166800 Eh
Sum of electronic and thermal Enthalpies -1945.165856 Eh
Sum of electronic and thermal Free Energies -1945.248475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7770 -3.9133 -0.5208 4.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6151 -166.6596 -153.2892 -0.4061 15.5378 -9.7189

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