GENERAL INFO

Title: 000289733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11Cl2N3O
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: -1660.45319283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6181 -1.1349 0.1205 3.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1709 -126.6285 -124.0123 0.3076 -1.1441 5.0993

JOB |

Energies

Energy Value Units
SCF Done: -1660.45315412 Eh
Zero-point correction 0.218163 Eh
Thermal correction to Energy 0.235706 Eh
Thermal correction to Enthalpy 0.236650 Eh
Thermal correction to Gibbs Free Energy 0.170837 Eh
Sum of electronic and zero-point Energies -1660.234991 Eh
Sum of electronic and thermal Energies -1660.217448 Eh
Sum of electronic and thermal Enthalpies -1660.216504 Eh
Sum of electronic and thermal Free Energies -1660.282317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5528 -1.2866 0.3409 3.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0464 -125.5407 -124.3646 1.5316 -1.5523 5.0029

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