GENERAL INFO

Title: 000245263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Cl2N4
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: -1600.11990408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2592 -0.3641 2.7926 7.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9900 -125.3400 -109.1176 -1.6943 -5.0468 -0.8091

JOB |

Energies

Energy Value Units
SCF Done: -1600.11990388 Eh
Zero-point correction 0.179678 Eh
Thermal correction to Energy 0.194264 Eh
Thermal correction to Enthalpy 0.195209 Eh
Thermal correction to Gibbs Free Energy 0.135046 Eh
Sum of electronic and zero-point Energies -1599.940226 Eh
Sum of electronic and thermal Energies -1599.925639 Eh
Sum of electronic and thermal Enthalpies -1599.924695 Eh
Sum of electronic and thermal Free Energies -1599.984858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4792 0.4817 -2.1132 7.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8184 -124.8673 -108.6752 3.2423 2.7689 -2.8388

Report data Creative Commons License
This HTML file Creative Commons License