GENERAL INFO

Title: 000035213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 3 Cl 12 N 3
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: -6028.00022863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 0.0023 1.1155 1.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.0192 -228.0175 -223.2980 -0.0783 0.0597 0.1045

JOB |

Energies

Energy Value Units
SCF Done: -6028.00020237 Eh
Zero-point correction 0.114010 Eh
Thermal correction to Energy 0.141276 Eh
Thermal correction to Enthalpy 0.142220 Eh
Thermal correction to Gibbs Free Energy 0.049843 Eh
Sum of electronic and zero-point Energies -6027.886192 Eh
Sum of electronic and thermal Energies -6027.858926 Eh
Sum of electronic and thermal Enthalpies -6027.857982 Eh
Sum of electronic and thermal Free Energies -6027.950360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 0.0004 1.1152 1.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.0957 -227.9455 -223.2040 0.0142 0.0999 0.0119

Report data Creative Commons License
This HTML file Creative Commons License