GENERAL INFO

Title: 000253258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13Cl2N3O2
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: -1812.86233152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3247 -2.8690 0.7041 3.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6494 -143.7903 -150.4604 -6.6764 2.3365 -0.9332

JOB |

Energies

Energy Value Units
SCF Done: -1812.86231237 Eh
Zero-point correction 0.254569 Eh
Thermal correction to Energy 0.274883 Eh
Thermal correction to Enthalpy 0.275827 Eh
Thermal correction to Gibbs Free Energy 0.200061 Eh
Sum of electronic and zero-point Energies -1812.607743 Eh
Sum of electronic and thermal Energies -1812.587429 Eh
Sum of electronic and thermal Enthalpies -1812.586485 Eh
Sum of electronic and thermal Free Energies -1812.662251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3031 -2.8336 -0.8689 3.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1719 -142.4158 -149.6711 6.7277 3.1813 2.0741

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