GENERAL INFO

Title: 000239269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10Cl2N4
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: -1563.31683074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9475 -1.1128 -0.3661 1.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2744 -104.0550 -116.8502 -3.1977 -0.0341 3.3572

JOB |

Energies

Energy Value Units
SCF Done: -1563.31684280 Eh
Zero-point correction 0.195898 Eh
Thermal correction to Energy 0.210915 Eh
Thermal correction to Enthalpy 0.211859 Eh
Thermal correction to Gibbs Free Energy 0.152371 Eh
Sum of electronic and zero-point Energies -1563.120945 Eh
Sum of electronic and thermal Energies -1563.105928 Eh
Sum of electronic and thermal Enthalpies -1563.104984 Eh
Sum of electronic and thermal Free Energies -1563.164472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0364 1.0936 -0.0072 1.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0437 -102.7791 -117.7226 -2.5867 0.0122 0.1476

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