GENERAL INFO

Title: 000228799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14Cl2N4O2
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: -1868.23409226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5051 -2.0001 7.0682 8.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9201 -145.2760 -143.7253 -0.1481 40.6204 -9.3930

JOB |

Energies

Energy Value Units
SCF Done: -1868.23406300 Eh
Zero-point correction 0.274043 Eh
Thermal correction to Energy 0.295052 Eh
Thermal correction to Enthalpy 0.295996 Eh
Thermal correction to Gibbs Free Energy 0.221328 Eh
Sum of electronic and zero-point Energies -1867.960020 Eh
Sum of electronic and thermal Energies -1867.939011 Eh
Sum of electronic and thermal Enthalpies -1867.938067 Eh
Sum of electronic and thermal Free Energies -1868.012735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1982 -1.3763 7.3569 8.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8572 -148.5679 -140.9676 6.1166 42.5288 -10.6072

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