GENERAL INFO

Title: 000241322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12Cl2N4O
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: -1791.78508956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -7.9101 -0.0485 7.9103

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1911 -121.8433 -147.6138 0.0001 0.0216 0.1598

JOB |

Energies

Energy Value Units
SCF Done: -1791.78508954 Eh
Zero-point correction 0.242060 Eh
Thermal correction to Energy 0.261549 Eh
Thermal correction to Enthalpy 0.262493 Eh
Thermal correction to Gibbs Free Energy 0.190875 Eh
Sum of electronic and zero-point Energies -1791.543029 Eh
Sum of electronic and thermal Energies -1791.523540 Eh
Sum of electronic and thermal Enthalpies -1791.522596 Eh
Sum of electronic and thermal Free Energies -1791.594214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 7.9103 0.0054 7.9103

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1912 -119.9073 -147.6148 0.0001 -0.0241 0.0035

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