GENERAL INFO

Title: 000255872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156116
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: -1660.44723096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1202 3.3416 -1.4771 3.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6950 -127.0584 -119.7855 8.9122 2.3822 2.5552

JOB |

Energies

Energy Value Units
SCF Done: -1660.44722843 Eh
Zero-point correction 0.217893 Eh
Thermal correction to Energy 0.235298 Eh
Thermal correction to Enthalpy 0.236242 Eh
Thermal correction to Gibbs Free Energy 0.169365 Eh
Sum of electronic and zero-point Energies -1660.229336 Eh
Sum of electronic and thermal Energies -1660.211931 Eh
Sum of electronic and thermal Enthalpies -1660.210986 Eh
Sum of electronic and thermal Free Energies -1660.277864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0172 3.5395 -0.9129 3.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9604 -127.4482 -119.2751 7.2460 4.0828 1.1122

Report data Creative Commons License
This HTML file Creative Commons License