GENERAL INFO

Title: 000234246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12Cl2N4O2
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: -1828.95881040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0012 -3.2927 3.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2656 -138.0553 -131.3819 -6.2758 0.0036 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1828.95882410 Eh
Zero-point correction 0.244257 Eh
Thermal correction to Energy 0.264964 Eh
Thermal correction to Enthalpy 0.265908 Eh
Thermal correction to Gibbs Free Energy 0.189663 Eh
Sum of electronic and zero-point Energies -1828.714567 Eh
Sum of electronic and thermal Energies -1828.693860 Eh
Sum of electronic and thermal Enthalpies -1828.692916 Eh
Sum of electronic and thermal Free Energies -1828.769161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0012 3.2928 3.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1181 -137.2012 -131.2856 4.0365 0.0007 -0.0025

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