GENERAL INFO

Title: 000028995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 3 Cl 4 N 3 O 1
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: -2423.35362802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3310 0.4274 1.3151 2.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9462 -131.5342 -115.7855 0.2925 -1.4608 3.1736

JOB |

Energies

Energy Value Units
SCF Done: -2423.35360968 Eh
Zero-point correction 0.106471 Eh
Thermal correction to Energy 0.121511 Eh
Thermal correction to Enthalpy 0.122455 Eh
Thermal correction to Gibbs Free Energy 0.060914 Eh
Sum of electronic and zero-point Energies -2423.247139 Eh
Sum of electronic and thermal Energies -2423.232099 Eh
Sum of electronic and thermal Enthalpies -2423.231155 Eh
Sum of electronic and thermal Free Energies -2423.292696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3592 -0.0465 -1.3319 2.7096

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5046 -131.8553 -115.0781 -1.1717 -2.0877 2.2728

Report data Creative Commons License
This HTML file Creative Commons License