GENERAL INFO

Title: 000055124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 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: -1914.72593488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7644 3.4710 0.0002 3.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2796 -102.1684 -115.1680 -1.8176 -0.0002 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1914.72592822 Eh
Zero-point correction 0.132066 Eh
Thermal correction to Energy 0.144841 Eh
Thermal correction to Enthalpy 0.145785 Eh
Thermal correction to Gibbs Free Energy 0.091638 Eh
Sum of electronic and zero-point Energies -1914.593862 Eh
Sum of electronic and thermal Energies -1914.581087 Eh
Sum of electronic and thermal Enthalpies -1914.580143 Eh
Sum of electronic and thermal Free Energies -1914.634291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8328 3.4553 0.0002 3.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0338 -100.4494 -115.1678 -0.5944 -0.0001 0.0005

Report data Creative Commons License
This HTML file Creative Commons License