GENERAL INFO

Title: 000035242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 3 N 4
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: -2022.66918097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2412 -3.9398 -0.3776 5.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1549 -107.0542 -128.2672 13.7874 1.4903 0.7705

JOB |

Energies

Energy Value Units
SCF Done: -2022.66906213 Eh
Zero-point correction 0.184858 Eh
Thermal correction to Energy 0.201209 Eh
Thermal correction to Enthalpy 0.202153 Eh
Thermal correction to Gibbs Free Energy 0.138110 Eh
Sum of electronic and zero-point Energies -2022.484204 Eh
Sum of electronic and thermal Energies -2022.467854 Eh
Sum of electronic and thermal Enthalpies -2022.466909 Eh
Sum of electronic and thermal Free Energies -2022.530953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6074 3.6275 0.0239 5.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9220 -102.6825 -128.2233 9.5087 -0.7036 0.0959

Report data Creative Commons License
This HTML file Creative Commons License