GENERAL INFO

Title: 000100541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 3 Cl 6 N 1 O 2
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: -3499.35391787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2180 -0.2702 0.3902 4.2446

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5381 -169.8133 -170.3181 -4.0068 9.4192 -0.0562

JOB |

Energies

Energy Value Units
SCF Done: -3499.35392444 Eh
Zero-point correction 0.131342 Eh
Thermal correction to Energy 0.153240 Eh
Thermal correction to Enthalpy 0.154184 Eh
Thermal correction to Gibbs Free Energy 0.074617 Eh
Sum of electronic and zero-point Energies -3499.222583 Eh
Sum of electronic and thermal Energies -3499.200685 Eh
Sum of electronic and thermal Enthalpies -3499.199741 Eh
Sum of electronic and thermal Free Energies -3499.279307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2013 -0.0182 -0.6091 4.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1827 -169.9444 -169.3496 0.2180 9.7934 0.0578

Report data Creative Commons License
This HTML file Creative Commons License