GENERAL INFO

Title: 000035081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Cl 2 N 6
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: -1904.62334426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2561 0.7505 0.0272 7.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7463 -149.0407 -164.4583 1.8144 1.0870 7.4620

JOB |

Energies

Energy Value Units
SCF Done: -1904.62334223 Eh
Zero-point correction 0.308849 Eh
Thermal correction to Energy 0.331802 Eh
Thermal correction to Enthalpy 0.332746 Eh
Thermal correction to Gibbs Free Energy 0.251912 Eh
Sum of electronic and zero-point Energies -1904.314493 Eh
Sum of electronic and thermal Energies -1904.291541 Eh
Sum of electronic and thermal Enthalpies -1904.290596 Eh
Sum of electronic and thermal Free Energies -1904.371430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2158 -1.0727 -0.0067 7.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5439 -149.0456 -164.4516 -1.0313 -1.4670 7.4085

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